Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.10E+35 0.10+305 Number of bits per word in a bitmap= 31
Maximum number of atoms=2506100, solvents+1=25000, solute atoms=6200, solvent atoms/molecule=100
Program was last modified on 05/25/2021, simulation and proximity common blocks were last modified on 03/27/2021 and 10/29/2014, resp.
Date: Tue May 25 14:29:43 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.8. Creation/annihilation polynomial path thermodynamic integration
MMC> Input line 2 :
MMC> Input line 3 : !This is an example of a different free energy simulation
MMC> Input line 4 : !type: calculation the solvation excess Helmholtz free
MMC> Input line 5 : !energy of NO in water with polynomial thermodynamic integration over a
MMC> Input line 6 : !creation/annihilation path.
MMC> Input line 7 :
MMC> Input line 8 : FILE NO_ti 10
MMC> Input line 9 : TITL Excess Helmholtz free energy of solvation of NO in water
MMC> Input line 10 : TITL Calculated by three-point Gaussian quadrature
MMC> Input line 11 : PRNT ECHO
MMC> Input line 12 : HRDW VC32 ! 32-bit vector
MMC> Input line 13 : SVVC MINI ! Solvent cutoff
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
MMC> Input line 14 : SUVC MIGC 0.0 ! MI on the solute
MMC> Input line 15 : PBCN RECT 14.74 !Rectangular PBC
Real number read: 14.740000
Real default set to 14.740000
Real default set to 14.740000
MMC> Input line 16 : MOVE RAND ! Random selections
MMC> Input line 17 : !Set creation/annihilation TI using the first quadrature point
MMC> Input line 18 : !Lambda exponents: 4, 3, 2 (for 1/r^12, 1/r^6, 1/r terms, resp.)
MMC> Input line 19 : FREE TICA NOMX
Integer default set to 0
Integer default set to 0
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
rectype 5 : 4.00 3.00 2.00 0 0.11270 0.00000 0.00000 0.00000 0.00000
MMC> Input line 21 : TEMP 298
Real number read: 298.000000
MMC> Input line 22 : NSLV 108
Integer number read: 108
Integer default set to 0
MMC> Input line 23 : STEP 0.00 00.0 0.40 35.0 50
Real number read: 0.000000
Real number read: 0.000000
Real number read: 0.400000
Real number read: 35.000000
Integer number read: 50
MMC> Input line 24 : SVPT TIP3 TIP3 ! Solvent-solvent potential is TIP3P
MMC> Input line 25 : SUPT CHRM
Default key set: CLMG
MMC> Input line 26 : !Add NO parameters
MMC> Input line 27 : PMOD CHRM 2
Integer number read: 2
Potential modification for potential library CHRM
Number of new atom types= 2
rectype 17 : 150 70 3.30000 N/NO
Atom type # 150 label:N/NO first shell radius= 3.30 A functional group (if known): Cl-
rectype 18b : 7 0.182400E+01 0.170000E+00 0.000000E+00 0.000000E+00
150 N/NO Element: N Rmin= 1.824 A sigma= 1.625 A epsilon/Emin= 0.17000 kcal/mol
150 N/NO Element: N Rmin= 1.824 A sigma= 1.625 A epsilon/Emin= 0.17000 kcal/mol (1-4 interactions)
rectype 17 : 151 70 3.30000 O/NO
Atom type # 151 label:O/NO first shell radius= 3.30 A functional group (if known): Cl-
rectype 18b : 8 0.175100E+01 0.159000E+00 0.000000E+00 0.000000E+00
151 O/NO Element: O Rmin= 1.751 A sigma= 1.560 A epsilon/Emin= 0.15900 kcal/mol
151 O/NO Element: O Rmin= 1.751 A sigma= 1.560 A epsilon/Emin= 0.15900 kcal/mol (1-4 interactions)
MMC> Input line 32 : SAMP METC 0.5
MMC> Input line 33 : !Make sure the dummy atoms in the first copy are treated as one molecule
MMC> Input line 34 : MOLD 2 2 4
Integer number read: 2
Integer number read: 2
Integer number read: 4
MMC> Input line 35 : !Solute has 4 atoms, 4 free energy atoms, and the first copy has 2 atoms
MMC> Input line 36 : SLTA SMPL MMC READ 4 4 2 !Dummy solute
Integer number read: 4
Integer number read: 4
Integer number read: 2
Integer default set to 4
MMC> Input line 41 : DSTC NONE
MMC> Input line 42 : CNFG READ ASCI NOFX
Integer default set to 0
+++++ FORMATTED file NO_ti.10.crd as unit 10, Mode=OLD, type= 2 has been opened
Random seed set to 21496.*2^48 + 52763.*2^32 + 44835.*2^16 + 9320. Scrambler seed= 20311
Configuration read from file NO_ti.10.crd with 108 solvent molecules
MMC> Input line 43 : FIXD FIXD 2500000
Integer number read: 2500000
Integer default set to 2500000
MMC> Input line 44 : !Equilibration
MMC> Input line 45 : RUNS 2000000 100000 100000 500000 100000
Integer number read: 2000000
Integer number read: 100000
Integer number read: 100000
Integer number read: 500000
Integer number read: 100000
+++++ UNFORMATTED file NO_ti.10.ckp as unit 11, Mode=OLD, type= 1 has been opened
>>>>> OVERRIDE: Solute move frequency is set to zero since no solute change is requested
----- WARNING: the first three solute atoms are on the same line - two-atom algorithm will be used
Check if solute atoms should be rearranged
Maximum difference between solute coordinates on file NO_ti.10.crd and the input file (read by the SLTA key)= 0.00000 A
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Excess Helmholtz free energy of solvation of NO in water
TITL: Calculated by three-point Gaussian quadrature
FILE: Run number=10
Estimated memory use: over 1446.3 Mb
Checkpoint file=NO_ti.10.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 2000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=21496.*2^48 + 52763.*2^32 + 44835.*2^16 + 9320. Scrambler seed= 20311
FIXD: Accumulated round-off errors in energy and geometry are eliminated at every 2500000 steps
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 4 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.37 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file NO_ti.10.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE TICA: Energy coupling parameter integration at E = P(0.11270)*E1 + P(0.88730)*E0
3-point Gaussian quadrature - quadrature point # 1
FREE TICA: TI exponents are set to 1.0 for similar groups with tolerance for epsilon=0.00000 sigma=0.00000 q=0.00000 xyz^2=0.00000
FREE: Coupling parameter value=0.112702 Exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 A Solvent rotation angle= 35.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
----- WARNING: solvent-solvent interactions are treated under minimum image PBC
- Setting the preprocessor variable NN to "F" would make the program faster
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 14.74000 A
Unit cell edge in the y direction= 14.74000 A
Unit cell edge in the z direction= 14.74000 A
Radius of the cells inscribed sphere= 7.37000 A
Radius of the cells circumscribed sphere= 12.76521 A
The volume of the simulation cell= 3202.52417 A**3
Density= 1.016637 g/ml
TEMP: Temperature= 298.0000 Kelvin
MOLD: Solute molecules were defined from input
SLTA: Solute: number of atoms= 4 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 4 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 3
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 Du CHRM DUM -0.570 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
2 Du CHRM DUM GM 0.580 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
................................................................................................
3 N CHRM N/NO Cl- 0.570 0.000 0.000 0.028 0.170 3.250 2 2 SLTEN/NO 1.550
4 O CHRM O/NO Cl- GM -0.580 0.000 0.000 -0.028 0.159 3.120 2 2 SLTEO/NO 1.520
Centers of mass and total masses for the solute copies:
Center of mass: 0.00500 0.00000 0.00000 Mass= 0.00002 a.m.u.
Center of mass: -0.04319 0.00000 0.00000 Mass= 30.00610 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 0.0000 0.0000 0.0000 absolute value= 0.0000 A*electron Total charge= 0.0000 electron
Dipole moment components: 0.0322 0.0000 0.0000 absolute value= 0.0322 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 2 0.00000 1.15 2 SLTE 3 - 4 0.00000 1.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 2 0.00000 0 1.15 3 - 4 0.00000 0 1.15
Number of O - N bonds= 1
Total number of bonds= 1
The number of N atoms in the solute= 1
The number of O atoms in the solute= 1
The number of Du atoms in the solute= 2
NSLV: Number of solvents= 108 Number of atoms= 328
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 0.623 A for atom 2
=== Parameters for Charmm (Parm 22) ===
pfl atnam rmin c6 c12 sigma epsilon fs rad rmin14 eps14
1 C C 2.0000 901.119995 1845494.000000 3.5636 0.11000 0.00 2.0000 0.1100
2 CA C 1.9924 560.489258 1121957.875000 3.5501 0.07000 0.00 1.9924 0.0700
3 CAL C 1.7100 384.032379 307251.875000 3.0469 0.12000 0.00 1.7100 0.1200
4 CC C 2.0000 573.440002 1174405.250000 3.5636 0.07000 0.00 2.0000 0.0700
5 CD C 2.0000 573.440002 1174405.250000 3.5636 0.07000 0.00 2.0000 0.0700
6 CM C 2.1000 1207.586548 3314239.500000 3.7418 0.11000 0.00 2.1000 0.1100
7 CP1 C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
8 CP2 C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 1.9000 0.0100
9 CP3 C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 1.9000 0.0100
10 CPA C 1.8000 391.820862 426454.406250 3.2072 0.09000 0.00 1.8000 0.0900
11 CPB C 1.8000 391.820862 426454.406250 3.2072 0.09000 0.00 1.8000 0.0900
12 CPH1 C 1.8000 217.678253 236919.109375 3.2072 0.05000 0.00 1.8000 0.0500
13 CPH2 C 1.8000 217.678253 236919.109375 3.2072 0.05000 0.00 1.8000 0.0500
14 CPM C 1.8000 391.820862 426454.406250 3.2072 0.09000 0.00 1.8000 0.0900
15 CPT C 1.8000 391.820862 426454.406250 3.2072 0.09000 0.00 1.9000 0.0900
16 CS C 2.2000 1596.389038 5791949.500000 3.9200 0.11000 0.00 2.2000 0.1100
17 CT1 C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
18 CT2 C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 1.9000 0.0100
19 CT3 C 2.0600 782.533997 1913623.125000 3.6705 0.08000 0.00 1.9000 0.0100
20 CY C 1.9924 560.489258 1121957.875000 3.5501 0.07000 0.00 1.9924 0.0700
21 FE Fe 0.6500 0.000000 0.000000 1.1582 0.00000 0.00 0.6500 0.0000
22 H H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
23 HA H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
24 HB H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
25 HC H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
26 HP H 1.3582 24.105356 4842.235352 2.4200 0.03000 0.00 1.3582 0.0300
27 HR1 H 0.9000 3.129125 53.214252 1.6036 0.04600 0.00 0.9000 0.0460
28 HR2 H 0.7000 0.692717 2.607919 1.2473 0.04600 0.00 0.7000 0.0460
29 HR3 H 1.4680 9.992198 3200.128662 2.6157 0.00780 0.00 1.4680 0.0078
30 HS H 0.4500 0.106288 0.028243 0.8018 0.10000 0.00 0.4500 0.1000
31 HT H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
32 N N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.0001
33 NC2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
34 NH1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.5500 0.2000
35 NH2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
36 NH3 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
37 NP N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
38 NPH N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
39 NR1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
40 NR2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
41 NR3 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
42 NY N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
43 O O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.4000 0.1200
44 OB O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.4000 0.1200
45 OC O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
46 OH1 O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
47 OM O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
48 OS O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
49 OT O 1.7682 595.014404 581923.312500 3.1506 0.15210 0.00 1.7682 0.1521
50 S S 2.0000 3686.399902 7549748.000000 3.5636 0.45000 0.00 2.0000 0.4500
51 SM S 1.9750 2886.663086 5482121.000000 3.5190 0.38000 0.00 1.9750 0.3800
52 SS S 2.2000 6820.935059 24747422.000000 3.9200 0.47000 0.00 2.2000 0.4700
53 ZN Zn 1.0900 53.667198 2880.168213 1.9422 0.25000 0.00 1.0900 0.2500
54 HN1 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
55 HN2 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
56 HN3 H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
57 HN4 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
58 HN5 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
59 HN6 H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
60 HN7 H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
61 HT H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
62 NN1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
63 NN2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
64 NN2G N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
65 NN2U N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
66 NN3 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
67 NN3A N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
68 NN4 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
69 NN5 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
70 ON1 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
71 ON1C O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
72 ON2 O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
73 ON3 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
74 ON4 O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
75 ON5 O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
76 ON6 O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
77 OT O 1.7682 595.014404 581923.312500 3.1506 0.15210 0.00 1.7682 0.1521
78 CN1 C 1.8000 609.499084 663373.500000 3.2072 0.14000 0.00 1.8000 0.1400
79 CN2 C 1.8000 609.499084 663373.500000 3.2072 0.14000 0.00 1.8000 0.1400
80 CN3 C 1.8000 783.641724 852908.812500 3.2072 0.18000 0.00 1.8000 0.1800
81 CN3B C 1.8000 783.641724 852908.812500 3.2072 0.18000 0.00 1.8000 0.1800
82 CN4 C 1.8000 522.427795 568605.812500 3.2072 0.12000 0.00 1.8000 0.1200
83 CN5 C 1.8000 522.427795 568605.812500 3.2072 0.12000 0.00 1.8000 0.1200
84 CN6 C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
85 CN6B C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
86 CN6C C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 1.9000 0.0100
87 CN7 C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
88 CN8 C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 1.9000 0.0100
89 CN9 C 2.0600 782.533997 1913623.125000 3.6705 0.08000 0.00 1.9000 0.0100
90 P P 2.1500 7395.996582 23376394.000000 3.8309 0.58500 0.00 2.1500 0.5850
91 SOD Na 1.5320 165.486420 68464.382812 2.7297 0.10000 0.00 1.5320 0.1000
92 MG Mg 1.6500 2.582936 1667.889160 2.9400 0.00100 0.00 1.6500 0.0010
93 HOL H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
94 HAL H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
95 HCL H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
96 HL H 0.7000 0.692717 2.607919 1.2473 0.04600 0.00 0.7000 0.0460
97 CL C 2.0000 573.440002 1174405.250000 3.5636 0.07000 0.00 2.0000 0.0700
98 CTL1 C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
99 CTL2 C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 1.9000 0.0100
100 CTL3 C 2.0600 782.533997 1913623.125000 3.6705 0.08000 0.00 1.9000 0.0100
101 OBL O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.4000 0.1200
102 O2L O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
103 OHL O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
104 OSL O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
105 NH3L N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
106 NTL N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
107 PL P 2.1500 7395.996582 23376394.000000 3.8309 0.58500 0.00 2.1500 0.5850
108 CLA Cl 2.4000 3669.177002 22438100.000000 4.2763 0.15000 0.00 2.4000 0.1500
109 SL S 2.1000 5159.687988 14160841.000000 3.7418 0.47000 0.00 2.1000 0.5850
110 CEL1 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
111 CEL2 C 2.0800 663.391296 1719093.625000 3.7061 0.06400 0.00 2.0800 0.0640
112 HAL1 H 1.2500 15.136716 1847.743164 2.2272 0.03100 0.00 1.2500 0.0310
113 HAL2 H 1.2600 13.317004 1705.217407 2.2451 0.02600 0.00 1.2600 0.0260
114 CE1 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
115 CE2 C 2.0800 663.391296 1719093.625000 3.7061 0.06400 0.00 2.0800 0.0640
116 HA1 H 1.2500 15.136716 1847.743164 2.2272 0.03100 0.00 1.2500 0.0310
117 HA2 H 1.2600 11.780426 1508.461426 2.2451 0.02300 0.00 1.2600 0.0230
118 HOS H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
119 HAS H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
120 CTS C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
121 CBS C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 1.9000 0.0100
122 OHS O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
123 OES O 1.7700 598.657837 589071.625000 3.1538 0.15210 0.00 1.7700 0.1521
124 HN3B H 0.9000 3.129125 53.214252 1.6036 0.04600 0.00 0.9000 0.0460
125 NN1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
126 NN2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
127 ON1 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
128 CN1A C 2.0000 573.440002 1174405.250000 3.5636 0.07000 0.00 2.0000 0.0700
129 CN3A C 1.8000 783.641724 852908.812500 3.2072 0.18000 0.00 1.8000 0.1800
130 CN3C C 1.8000 783.641724 852908.812500 3.2072 0.18000 0.00 1.8000 0.1800
131 CN3D C 1.8000 783.641724 852908.812500 3.2072 0.18000 0.00 1.8000 0.1800
132 P2 P 2.1500 7395.996582 23376394.000000 3.8309 0.58500 0.00 2.1500 0.5850
133 HE He 0.0213 0.000000 0.000000 0.0379 0.00000 0.00 0.0213 0.0000
134 NE Ne 0.0860 0.000000 0.000000 0.1532 0.00000 0.00 0.0860 0.0000
135 K K 1.8860 2073.780029 2986502.250000 3.3605 0.36000 0.00 1.8860 0.3600
136 DUM Du 1.0000 0.000000 0.000000 1.7818 0.00000 0.00 1.0000 0.0000
137 F1 N 1.6300 324.092712 194511.281250 2.9043 0.13500 0.00 1.6300 0.1350
138 F2 N 1.6300 252.072098 151286.546875 2.9043 0.10500 0.00 1.6300 0.1050
139 F3 N 1.6000 208.305893 111833.367188 2.8509 0.09700 0.00 1.6000 0.0970
140 CLAL Cl 0.0300 0.000000 0.000000 0.0535 1.90820 0.00 0.0300 1.9082
141 CLA2 Cl 0.0300 0.000000 0.000000 0.0535 1.90820 0.00 0.0300 1.9082
142 CLA3 Cl 0.0300 0.000000 0.000000 0.0535 1.90820 0.00 0.0300 1.9082
143 BRAL Br 2.0000 6553.600098 13421775.000000 3.5636 0.80000 0.00 2.0000 0.8000
144 BRA2 Br 2.0000 6553.600098 13421775.000000 3.5636 0.80000 0.00 2.0000 0.8000
145 BRA3 Br 2.0000 6553.600098 13421775.000000 3.5636 0.80000 0.00 2.0000 0.8000
146 IAL I 2.4000 15899.766602 97231760.000000 4.2763 0.65000 0.00 2.4000 0.6500
147 CF1 C 1.9000 361.312286 543943.937500 3.3854 0.06000 0.00 1.9000 0.0600
148 CF2 C 2.0500 399.008759 947666.625000 3.6527 0.04200 0.00 2.0500 0.0420
149 CF3 C 2.3000 378.971832 1795245.750000 4.0981 0.02000 0.00 2.3000 0.0200
150 N/NO N Cl- 1.8240 801.323547 944293.312500 3.2500 0.17000 3.30 1.8240 0.1700
151 O/NO O Cl- 1.7510 586.575562 540992.062500 3.1199 0.15900 3.30 1.7510 0.1590
152 CAI C 1.9900 580.298279 1153240.000000 3.5458 0.07300 0.00 1.9900 0.0730
153 CT C 2.2750 354.918427 1574588.750000 4.0536 0.02000 0.00 2.2750 0.0200
154 CT2A C 2.0100 472.687744 997471.812500 3.5814 0.05600 0.00 2.0100 0.0560
155 HB1 H 1.3200 14.896224 2521.562256 2.3520 0.02200 0.00 1.3200 0.0220
156 HB2 H 1.3400 20.748980 3843.929688 2.3876 0.02800 0.00 1.3400 0.0280
157 HE1 H 1.2500 15.136716 1847.743164 2.2272 0.03100 0.00 1.2500 0.0310
158 HE2 H 1.2600 13.317004 1705.217407 2.2451 0.02600 0.00 1.2600 0.0260
159 HA3 H 1.3400 17.784840 3294.796875 2.3876 0.02400 0.00 1.3400 0.0240
160 HGA1 H 1.3400 33.346577 6177.744629 2.3876 0.04500 0.00 1.3400 0.0450
161 HGA2 H 1.3400 25.936224 4804.912109 2.3876 0.03500 0.00 1.3400 0.0350
162 HGA3 H 1.3400 17.784840 3294.796875 2.3876 0.02400 0.00 1.3400 0.0240
163 HGA4 H 1.2500 15.136716 1847.743164 2.2272 0.03100 0.00 1.2500 0.0310
164 HGA5 H 1.2600 13.317004 1705.217407 2.2451 0.02600 0.00 1.2600 0.0260
165 HGA6 H 1.3200 18.958830 3209.261230 2.3520 0.02800 0.00 1.3200 0.0280
166 HGA7 H 1.3000 18.534946 2862.868408 2.3163 0.03000 0.00 1.3000 0.0300
167 HGAAM0 H 1.2800 15.762599 2218.388672 2.2807 0.02800 0.00 1.2800 0.0280
168 HGAAM1 H 1.2800 15.762599 2218.388672 2.2807 0.02800 0.00 1.2800 0.0280
169 HGAAM2 H 1.2600 20.487698 2623.411133 2.2451 0.04000 0.00 1.2600 0.0400
170 HGP1 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
171 HGP2 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
172 HGP3 H 0.4500 0.106288 0.028243 0.8018 0.10000 0.00 0.4500 0.1000
173 HGP4 H 0.2245 0.000754 0.000003 0.4000 0.04600 0.00 0.2245 0.0460
174 HGP5 H 0.7000 0.692717 2.607919 1.2473 0.04600 0.00 0.7000 0.0460
175 HGPAM1 H 0.8750 0.517012 7.425042 1.5591 0.00900 0.00 0.8750 0.0090
176 HGPAM2 H 0.8750 0.574458 8.250047 1.5591 0.01000 0.00 0.8750 0.0100
177 HGPAM3 H 0.8700 0.666050 9.242133 1.5502 0.01200 0.00 0.8700 0.0120
178 HGR51 H 1.3582 24.105356 4842.235352 2.4200 0.03000 0.00 1.3582 0.0300
179 HGR52 H 0.9000 3.129125 53.214252 1.6036 0.04600 0.00 0.9000 0.0460
180 HGR53 H 0.7000 0.692717 2.607919 1.2473 0.04600 0.00 0.7000 0.0460
181 HGR61 H 1.3582 24.105356 4842.235352 2.4200 0.03000 0.00 1.3582 0.0300
182 HGR62 H 1.1000 10.430951 591.330078 1.9600 0.04600 0.00 1.1000 0.0460
183 HGR63 H 0.9000 3.129125 53.214252 1.6036 0.04600 0.00 0.9000 0.0460
184 HGR71 H 1.3582 24.105356 4842.235352 2.4200 0.03000 0.00 1.3582 0.0300
185 CG1T1 C 1.8400 829.532349 1030125.625000 3.2785 0.16700 0.00 1.8400 0.1670
186 CG1T2 C 1.9925 826.569763 1655081.125000 3.5502 0.10320 0.00 1.9925 0.1032
187 CG1N1 C 1.8700 985.217407 1348129.500000 3.3320 0.18000 0.00 1.8700 0.1800
188 CG2D1 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
189 CG2D2 C 2.0800 663.391296 1719093.625000 3.7061 0.06400 0.00 2.0800 0.0640
190 CG2D1O C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
191 CG2D2O C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
192 CG2DC1 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
193 CG2DC2 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
194 CG2DC3 C 2.0800 663.391296 1719093.625000 3.7061 0.06400 0.00 2.0800 0.0640
195 CG2N1 C 2.0000 901.119995 1845494.000000 3.5636 0.11000 0.00 2.0000 0.1100
196 CG2N2 C 2.0000 901.119995 1845494.000000 3.5636 0.11000 0.00 2.0000 0.1100
197 CG2O1 C 2.0000 901.119995 1845494.000000 3.5636 0.11000 0.00 2.0000 0.1100
198 CG2O2 C 1.7000 302.781616 233869.156250 3.0291 0.09800 0.00 1.7000 0.0980
199 CG2O3 C 2.0000 573.440002 1174405.250000 3.5636 0.07000 0.00 2.0000 0.0700
200 CG2O4 C 1.8000 261.213898 284302.906250 3.2072 0.06000 0.00 1.8000 0.0600
201 CG2O5 C 2.0000 737.280029 1509949.625000 3.5636 0.09000 0.00 2.0000 0.0900
202 CG2O6 C 2.0000 573.440002 1174405.250000 3.5636 0.07000 0.00 2.0000 0.0700
203 CG2O7 C 1.5630 108.240990 50500.484375 2.7849 0.05800 0.00 1.5630 0.0580
204 CG2R51 C 2.1000 548.903015 1506472.500000 3.7418 0.05000 0.00 2.1000 0.0500
205 CG2R52 C 2.2000 290.252563 1053081.750000 3.9200 0.02000 0.00 2.2000 0.0200
206 CG2R53 C 2.2000 290.252563 1053081.750000 3.9200 0.02000 0.00 2.2000 0.0200
207 CG2R57 C 2.1000 548.903015 1506472.500000 3.7418 0.05000 0.00 2.1000 0.0500
208 CG25C1 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
209 CG25C2 C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
210 CG251O C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
211 CG252O C 2.0900 725.431519 1934745.875000 3.7240 0.06800 0.00 2.0900 0.0680
212 CG2R61 C 1.9924 560.489258 1121957.875000 3.5501 0.07000 0.00 1.9924 0.0700
213 CG2R62 C 1.9000 541.968445 815916.000000 3.3854 0.09000 0.00 1.9000 0.0900
214 CG2R63 C 1.9000 602.187195 906573.312500 3.3854 0.10000 0.00 1.9000 0.1000
215 CG2R64 C 2.1000 439.122375 1205178.000000 3.7418 0.04000 0.00 2.1000 0.0400
216 CG2R66 C 1.9000 421.531006 634601.312500 3.3854 0.07000 0.00 1.9000 0.0700
217 CG2R67 C 1.9924 560.489258 1121957.875000 3.5501 0.07000 0.00 1.9924 0.0700
218 CG2RC0 C 1.8600 524.714233 695265.187500 3.3141 0.09900 0.00 1.8600 0.0990
219 CG2R71 C 1.9948 540.357117 1089499.250000 3.5543 0.06700 0.00 1.9948 0.0670
220 CG2RC7 C 1.8600 524.714233 695265.187500 3.3141 0.09900 0.00 1.8600 0.0990
221 CG301 C 2.0000 262.144012 536871.000000 3.5636 0.03200 0.00 2.0000 0.0320
222 CG302 C 2.3000 378.971832 1795245.750000 4.0981 0.02000 0.00 2.3000 0.0200
223 CG311 C 2.0000 262.144012 536871.000000 3.5636 0.03200 0.00 2.0000 0.0320
224 CG312 C 2.0500 399.008759 947666.625000 3.6527 0.04200 0.00 2.0500 0.0420
225 CG314 C 2.1650 408.619415 1346530.875000 3.8576 0.03100 0.00 2.1650 0.0310
226 CG321 C 2.0100 472.687744 997471.812500 3.5814 0.05600 0.00 2.0100 0.0560
227 CG322 C 1.9000 361.312286 543943.937500 3.3854 0.06000 0.00 1.9000 0.0600
228 CG323 C 2.2000 1596.389038 5791949.500000 3.9200 0.11000 0.00 2.2000 0.1100
229 CG324 C 2.1750 745.294922 2524839.000000 3.8754 0.05500 0.00 2.1750 0.0550
230 CG331 C 2.0500 741.016296 1759952.375000 3.6527 0.07800 0.00 2.0500 0.0780
231 CG334 C 2.2150 1163.973022 4398808.500000 3.9467 0.07700 0.00 2.2150 0.0770
232 CG3C50 C 2.0100 303.870667 641231.812500 3.5814 0.03600 0.00 2.0100 0.0360
233 CG3C51 C 2.0100 303.870667 641231.812500 3.5814 0.03600 0.00 2.0100 0.0360
234 CG3C52 C 2.0200 521.758301 1134298.875000 3.5992 0.06000 0.00 2.0200 0.0600
235 CG3C53 C 2.1750 474.278625 1606715.750000 3.8754 0.03500 0.00 2.1750 0.0350
236 CG3C54 C 2.1850 821.808411 2861733.250000 3.8932 0.05900 0.00 2.1850 0.0590
237 CG3C31 C 2.0100 472.687744 997471.812500 3.5814 0.05600 0.00 2.0100 0.0560
238 CG3C41 C 2.0200 565.238159 1228823.750000 3.5992 0.06500 0.00 2.0200 0.0650
239 CG3RC1 C 2.0000 262.144012 536871.000000 3.5636 0.03200 0.00 2.0000 0.0320
240 CG3AM0 C 1.9700 523.727417 979608.625000 3.5101 0.07000 0.00 1.9700 0.0700
241 CG3AM1 C 1.9800 601.583252 1159943.625000 3.5280 0.07800 0.00 1.9800 0.0780
242 CG3AM2 C 1.9900 635.943298 1263824.625000 3.5458 0.08000 0.00 1.9900 0.0800
243 NG1T1 N 1.7900 757.880371 797753.625000 3.1894 0.18000 0.00 1.7900 0.1800
244 NG2D1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
245 NG2S0 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
246 NG2S1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
247 NG2S2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
248 NG2S3 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
249 NG2O1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
250 NG2P1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
251 NG2R43 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
252 NG2R50 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
253 NG2R51 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
254 NG2R52 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
255 NG2R53 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
256 NG2R57 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
257 NG2R60 N 1.8900 350.051605 510567.218750 3.3676 0.06000 0.00 1.8900 0.0600
258 NG2R61 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
259 NG2R62 N 2.0600 489.083740 1196014.500000 3.6705 0.05000 0.00 2.0600 0.0500
260 NG2R67 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
261 NG2RC0 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
262 NG301 N 2.0000 286.720001 587202.625000 3.5636 0.03500 0.00 2.0000 0.0350
263 NG311 N 2.0000 368.640015 754974.812500 3.5636 0.04500 0.00 2.0000 0.0450
264 NG321 N 1.9900 476.957489 947868.437500 3.5458 0.06000 0.00 1.9900 0.0600
265 NG331 N 1.9800 539.882385 1040975.062500 3.5280 0.07000 0.00 1.9800 0.0700
266 NG3C51 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
267 NG3N1 N 2.0500 570.012512 1353809.500000 3.6527 0.06000 0.00 2.0500 0.0600
268 NG3P0 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
269 NG3P1 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
270 NG3P2 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
271 NG3P3 N 1.8500 1026.290405 1316590.125000 3.2963 0.20000 0.00 1.8500 0.2000
272 OG2D1 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
273 OG2D2 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
274 OG2D3 O 1.7000 154.480423 119321.000000 3.0291 0.05000 0.00 1.7000 0.0500
275 OG2D4 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
276 OG2D5 O 1.6920 495.559784 372090.187500 3.0148 0.16500 0.00 1.6920 0.1650
277 OG2N1 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
278 OG2P1 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
279 OG2R50 O 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
280 OG3R60 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
281 OG301 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
282 OG302 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
283 OG303 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
284 OG304 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
285 OG311 O 1.7650 743.370911 719157.125000 3.1449 0.19210 0.00 1.7650 0.1921
286 OG312 O 1.7500 441.183655 405506.312500 3.1181 0.12000 0.00 1.7500 0.1200
287 OG3C31 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
288 OG3C51 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
289 OG3C61 O 1.6500 258.293549 166788.921875 2.9400 0.10000 0.00 1.6500 0.1000
290 SG2D1 S 2.0500 5367.618164 12748373.000000 3.6527 0.56500 0.00 2.0500 0.5650
291 SG2R50 S 2.0000 3686.399902 7549748.000000 3.5636 0.45000 0.00 2.0000 0.4500
292 SG311 S 2.0000 3686.399902 7549748.000000 3.5636 0.45000 0.00 2.0000 0.4500
293 SG301 S 1.9750 2886.663086 5482121.000000 3.5190 0.38000 0.00 1.9750 0.3800
294 SG302 S 2.2000 6820.935059 24747422.000000 3.9200 0.47000 0.00 2.2000 0.4700
295 SG3O1 S 2.1000 5159.687988 14160841.000000 3.7418 0.47000 0.00 2.1000 0.4700
296 SG3O2 S 2.0000 2867.199951 5872026.000000 3.5636 0.35000 0.00 2.0000 0.3500
297 SG3O3 S 2.0000 2867.199951 5872026.000000 3.5636 0.35000 0.00 2.0000 0.3500
298 FGA1 F 1.6300 324.092712 194511.281250 2.9043 0.13500 0.00 1.6300 0.1350
299 FGA2 F 1.6300 252.072098 151286.546875 2.9043 0.10500 0.00 1.6300 0.1050
300 FGA3 F 1.6000 208.305893 111833.367188 2.8509 0.09700 0.00 1.6000 0.0970
301 FGP1 F 1.6000 208.305893 111833.367188 2.8509 0.09700 0.00 1.6000 0.0970
302 FGR1 F 1.7000 370.752991 286370.406250 3.0291 0.12000 0.00 1.7000 0.1200
303 CLGA1 Cl 1.9100 2131.592773 3311725.750000 3.4032 0.34300 0.00 1.9100 0.3430
304 CLGA3 Cl 1.9100 1926.512451 2993105.000000 3.4032 0.31000 0.00 1.9100 0.3100
305 CLGR1 Cl 1.9300 2116.916748 3501044.000000 3.4389 0.32000 0.00 1.9300 0.3200
306 BRGA1 Br 1.9700 3591.273682 6717316.000000 3.5101 0.48000 0.00 1.9700 0.4800
307 BRGA2 Br 2.0500 5035.110352 11958650.000000 3.6527 0.53000 0.00 2.0500 0.5300
308 BRGA3 Br 2.0000 4423.680176 9059698.000000 3.5636 0.54000 0.00 2.0000 0.5400
309 BRGR1 Br 2.0700 4229.424316 10647637.000000 3.6883 0.42000 0.00 2.0700 0.4200
310 IGR1 I 2.1900 7766.714355 27419022.000000 3.9021 0.55000 0.00 2.1900 0.5500
311 PG0 P 2.1500 7395.996582 23376394.000000 3.8309 0.58500 0.00 2.1500 0.5850
312 PG1 P 2.1500 7395.996582 23376394.000000 3.8309 0.58500 0.00 2.1500 0.5850
313 PG2 P 2.1500 7395.996582 23376394.000000 3.8309 0.58500 0.00 2.1500 0.5850
314 ALG1 Al 2.0000 5324.799805 10905191.000000 3.5636 0.65000 0.00 2.0000 0.6500
315 LPH LP 0.0000 0.000000 0.000000 0.0000 0.00000 0.00 0.0000 0.0000
316 SG2P1 S 2.0937 6801.242676 18332632.000000 3.7305 0.63080 0.00 1.0937 0.6308
317 OG2S1 S 1.6796 408.931000 293788.750000 2.9927 0.14230 0.00 1.6796 0.1423
318 SG2P1 S 2.0546 5968.914062 14368420.000000 3.6609 0.61990 0.00 2.0546 0.6199
----- WARNING: 35 solvent pairs overlap
Use PRNT DETL to see the first 50 overlaps
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: 0.42633394E+08 -.11867663E-01 0.42633392E+08 0.00000000E+00 0.00000000E+00 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.52556275E+09 0.55546289E-01 -.52556275E+09
Solute-solvent energy terms: 0.15885E-02 (1/r**12) -0.12856E-01 (1/r**6) -0.59997E-03 (1/r) Solvent energy/molec= 999.998 kcal/mol
----- WARNING: 35 solvent pairs overlap
Full self test passed (is= 109 Nmc= 0) Edev= 0.745E-08
Full self test passed (is= 1 Nmc= 0) Edev= 0.745E-08
Solute coordination number accumulation is turned off
N= 100000 E=-.1026506E+04 <E>=0.5731E+05 Emn=-.107E+04 ( 83K) Emx=0.426E+08 ( 0K) Us=0.145E+00 a=0.35 m= 68 MOV R
E0,E1= 0.000000E+00 0.475160E+04 <E0>,<E1>= 0.0000000E+00 0.1244640E+04 <Us(12,6,1)>= 0.2082 -0.0664 0.0032
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 57306.73851 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1450 SD= 0.2806 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1451 SD= 0.28 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1451 kcal/mol
Solute-solvent energy contributions: 0.20825E+00 (1/r**12) -0.66433E-01 (1/r**6) 0.31655E-02 (1/r) kcal/mol
Pressure= 0.500038E+07 atm Virial sum= -0.700388E+06 kcal/mol/A Solute virial sum= -0.856315E-09 kcal/mol/A
Virial sum components= -0.198104E+06 -0.152480E+06 -0.349804E+06
Solute virial sum components: -0.758446E-10 -0.546878E-09 -0.233593E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.67933E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12446E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 100000 is 0.567897E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 7.391172 -1.768379 0.056174 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 832
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.649 at stepsize 0.02 max/2 at 0.35 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 40)
The smallest, largest and mean solvent acceptance rates= 0.25138 0.50052 0.34616
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.177803 A ; 7.78041 degrees
The total displacement of the solvent system= 23.795668 A
The average solvent displacement square= 5.194806 A**2
The average total solvent displacement= 2.138125 A SD= 0.789447 A
The minimum and maximum total solvent displacements= 0.373477 4.334691 A
Average translational correlation between successive solvent moves= -0.10827
The acceptance-rate * average displacement**2= 0.010944 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.093285 A
Number of crossing to neighboring cells in the current run:
0 357 402 152 0 2 184 2 0 204
0 0 0 0 0 0 0 0 208 0
0 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.82233 0.97271 ( -47.12 55.73 deg)
Average solvent orientational correlation between start and end= 0.32017 +/- 0.44952 ( 18.34 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1444E+13
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9843E+09 0.9880E+09 0.6541E+09
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4121E+17 kcal/mol
The oldest position is 1450 configurations old for solvent 31 probability of getting stuck= 0.248E+00
N= 200000 E=-.1041042E+04 <E>=0.2813E+05 Emn=-.108E+04 ( 157K) Emx=0.426E+08 ( 0K) Us=0.711E-01 a=0.34 m= 86 MOV A
E0,E1= 0.000000E+00 0.336650E+03 <E0>,<E1>= 0.0000000E+00 0.7541337E+03 <Us(12,6,1)>= 0.1281 -0.0571 0.0001
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 28126.56360 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0711 SD= 0.2148 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0712 SD= 0.21 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0712 kcal/mol
Solute-solvent energy contributions: 0.12810E+00 (1/r**12) -0.57115E-01 (1/r**6) 0.14213E-03 (1/r) kcal/mol
Pressure= 0.250025E+07 atm Virial sum= -0.350106E+06 kcal/mol/A Solute virial sum= -0.992838E-11 kcal/mol/A
Virial sum components= -0.990252E+05 -0.762105E+05 -0.174870E+06
Solute virial sum components: -0.991107E-12 -0.892884E-11 -0.843409E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.36286E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.75414E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 200000 is 0.302880E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.546623 -1.520343 0.002522 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1432
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 94 c= 2.3 -0.5 -5.2 Eb= -23.016 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 20 successive trys
Largest number of successive rejections= 22 (for solvent 94)
The smallest, largest and mean solvent acceptance rates= 0.26703 0.44135 0.34172
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.087085 A ; 3.83742 degrees
The total displacement of the solvent system= 26.120676 A
The average solvent displacement square= 6.259538 A**2
The average total solvent displacement= 2.334304 A SD= 0.900313 A
The minimum and maximum total solvent displacements= 0.597143 4.226523 A
Average translational correlation between successive solvent moves= -0.11986
The acceptance-rate * average displacement**2= 0.002592 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.044805 A
Number of crossing to neighboring cells in the current run:
0 763 873 347 0 2 359 3 0 579
0 0 0 0 0 0 0 0 561 0
0 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96956 0.98093 ( -55.55 56.20 deg)
Average solvent orientational correlation between start and end= 0.27103 +/- 0.45096 ( 15.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7221E+07
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4929E+04 0.4947E+04 0.3278E+04
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2061E+12 kcal/mol
The oldest position is 2678 configurations old for solvent 94 probability of getting stuck= 0.314E-02
N= 300000 E=-.1050579E+04 <E>=0.1840E+05 Emn=-.109E+04 ( 274K) Emx=0.426E+08 ( 0K) Us=0.584E-01 a=0.34 m= 61 MOV R
E0,E1= 0.000000E+00 0.100493E+03 <E0>,<E1>= 0.0000000E+00 0.6748491E+03 <Us(12,6,1)>= 0.1152 -0.0560 -0.0008
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 18399.21711 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0584 SD= 0.1907 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0585 SD= 0.19 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0585 kcal/mol
Solute-solvent energy contributions: 0.11520E+00 (1/r**12) -0.55981E-01 (1/r**6) -0.77165E-03 (1/r) kcal/mol
Pressure= 0.166700E+07 atm Virial sum= -0.233363E+06 kcal/mol/A Solute virial sum= -0.914766E-12 kcal/mol/A
Virial sum components= -0.659963E+05 -0.507883E+05 -0.116579E+06
Solute virial sum components: -0.987058E-12 0.159022E-12 -0.867304E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.31099E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.67485E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 300000 is 0.258467E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.088500 -1.490141 -0.013694 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2070
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.659 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 36 c= -2.9 2.8 -3.4 Eb= -23.902 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 21 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 20 successive trys
Largest number of successive rejections= 21 (for solvent 36)
The smallest, largest and mean solvent acceptance rates= 0.27731 0.44099 0.33848
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.057765 A ; 2.52573 degrees
The total displacement of the solvent system= 28.549971 A
The average solvent displacement square= 7.477989 A**2
The average total solvent displacement= 2.559918 A SD= 0.961671 A
The minimum and maximum total solvent displacements= 0.762855 4.625649 A
Average translational correlation between successive solvent moves= -0.12086
The acceptance-rate * average displacement**2= 0.001129 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.029546 A
Number of crossing to neighboring cells in the current run:
0 949 1063 684 1 6 651 4 4 878
0 0 0 0 0 0 0 0 900 0
0 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.92425 0.99561 ( -52.96 57.04 deg)
Average solvent orientational correlation between start and end= 0.21991 +/- 0.52610 ( 12.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5293E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5274E+01 0.5226E+01 0.5051E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1510E+07 kcal/mol
The oldest position is 2485 configurations old for solvent 36 probability of getting stuck= 0.809E-02
N= 400000 E=-.1063655E+04 <E>=0.1353E+05 Emn=-.110E+04 ( 346K) Emx=0.426E+08 ( 0K) Us=0.741E-01 a=0.34 m= 46 MOV R
E0,E1= 0.000000E+00 0.385105E+03 <E0>,<E1>= 0.0000000E+00 0.7767828E+03 <Us(12,6,1)>= 0.1318 -0.0575 -0.0002
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 13533.96680 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0741 SD= 0.1963 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0741 SD= 0.20 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0741 kcal/mol
Solute-solvent energy contributions: 0.13181E+00 (1/r**12) -0.57544E-01 (1/r**6) -0.15798E-03 (1/r) kcal/mol
Pressure= 0.125049E+07 atm Virial sum= -0.175007E+06 kcal/mol/A Solute virial sum= -0.270855E-11 kcal/mol/A
Virial sum components= -0.494962E+05 -0.380782E+05 -0.874331E+05
Solute virial sum components: -0.318922E-12 -0.109208E-11 -0.129755E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38069E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.77678E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 400000 is 0.314359E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.678154 -1.531765 -0.002803 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2655
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.672 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 5)
The smallest, largest and mean solvent acceptance rates= 0.27383 0.41181 0.33551
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.042879 A ; 1.87573 degrees
The total displacement of the solvent system= 32.523792 A
The average solvent displacement square= 9.704559 A**2
The average total solvent displacement= 2.896289 A SD= 1.147201 A
The minimum and maximum total solvent displacements= 0.469749 6.119612 A
Average translational correlation between successive solvent moves= -0.12312
The acceptance-rate * average displacement**2= 0.000617 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.021779 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15033E-04 0.17225E-04 0.22266E-04
Number of crossing to neighboring cells in the current run:
0 1353 1569 1134 1 6 1135 4 4 1246
3 0 0 0 0 0 0 0 1202 0
0 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.82737 0.98018 ( -47.40 56.16 deg)
Average solvent orientational correlation between start and end= 0.20321 +/- 0.50051 ( 11.64 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2177E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3967E+01 0.3927E+01 0.3860E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6213E+06 kcal/mol
The oldest position is 2278 configurations old for solvent 5 probability of getting stuck= 0.202E-01
N= 500000 E=-.1015582E+04 <E>=0.1062E+05 Emn=-.110E+04 ( 346K) Emx=0.426E+08 ( 0K) Us=0.824E-01 a=0.34 m= 22 MOV R
E0,E1= 0.000000E+00 0.558686E+03 <E0>,<E1>= 0.0000000E+00 0.8525969E+03 <Us(12,6,1)>= 0.1445 -0.0620 -0.0002
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 10618.60239 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0824 SD= 0.2057 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0823 SD= 0.21 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0823 kcal/mol
Solute-solvent energy contributions: 0.14454E+00 (1/r**12) -0.61978E-01 (1/r**6) -0.20790E-03 (1/r) kcal/mol
Pressure= 0.100038E+07 atm Virial sum= -0.139966E+06 kcal/mol/A Solute virial sum= -0.374566E-11 kcal/mol/A
Virial sum components= -0.395875E+05 -0.304462E+05 -0.699319E+05
Solute virial sum components: -0.920384E-12 -0.210864E-11 -0.716641E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.40082E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.85260E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 500000 is 0.347656E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 5.130023 -1.649778 -0.003689 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3282
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.27999 0.39412 0.33633
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.035792 A ; 1.55880 degrees
The total displacement of the solvent system= 34.012196 A
The average solvent displacement square= 10.613113 A**2
The average total solvent displacement= 3.048534 A SD= 1.148719 A
The minimum and maximum total solvent displacements= 0.751982 5.795382 A
Average translational correlation between successive solvent moves= -0.12191
The acceptance-rate * average displacement**2= 0.000431 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.018227 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13546E-04 0.14512E-04 0.90855E-05
Number of crossing to neighboring cells in the current run:
0 1774 2036 1481 1 6 1519 5 4 1737
3 0 1 0 0 0 0 0 1554 0
0 4 0 0 2 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99961 0.96214 ( -57.27 55.13 deg)
Average solvent orientational correlation between start and end= 0.15060 +/- 0.53854 ( 8.63 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1637E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3081E+01 0.2962E+01 0.2931E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4673E+06 kcal/mol
The oldest position is 1391 configurations old for solvent 108 probability of getting stuck= 0.411E+00
N= 600000 E=-.1062046E+04 <E>=0.8673E+04 Emn=-.110E+04 ( 346K) Emx=0.426E+08 ( 0K) Us=0.817E-01 a=0.34 m= 31 MOV R
E0,E1= 0.000000E+00 0.242711E+04 <E0>,<E1>= 0.0000000E+00 0.8589796E+03 <Us(12,6,1)>= 0.1458 -0.0639 -0.0002
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 8673.36505 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0817 SD= 0.2087 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0817 SD= 0.21 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0817 kcal/mol
Solute-solvent energy contributions: 0.14579E+00 (1/r**12) -0.63918E-01 (1/r**6) -0.17164E-03 (1/r) kcal/mol
Pressure= 0.833498E+06 atm Virial sum= -0.116584E+06 kcal/mol/A Solute virial sum= -0.148116E-10 kcal/mol/A
Virial sum components= -0.329721E+05 -0.253543E+05 -0.582578E+05
Solute virial sum components: -0.482186E-11 -0.505080E-11 -0.493896E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.40933E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.85898E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 600000 is 0.346984E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 5.174314 -1.701427 -0.003046 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3900
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 42)
The smallest, largest and mean solvent acceptance rates= 0.28545 0.39274 0.33727
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.030008 A ; 1.31337 degrees
The total displacement of the solvent system= 36.045696 A
The average solvent displacement square= 11.920113 A**2
The average total solvent displacement= 3.218098 A SD= 1.250583 A
The minimum and maximum total solvent displacements= 0.528369 7.077231 A
Average translational correlation between successive solvent moves= -0.12270
The acceptance-rate * average displacement**2= 0.000304 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.015289 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14151E-04 0.14807E-04 0.11078E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14456E-04 0.14235E-04 0.11078E-04
Number of crossing to neighboring cells in the current run:
0 2260 2464 1808 4 8 1869 9 7 2211
5 0 1 0 0 0 0 0 2071 0
0 4 0 0 2 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99467 0.99611 ( -56.99 57.07 deg)
Average solvent orientational correlation between start and end= 0.13061 +/- 0.55139 ( 7.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1319E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2421E+01 0.2589E+01 0.2517E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3764E+06 kcal/mol
The oldest position is 1609 configurations old for solvent 71 probability of getting stuck= 0.204E+00
N= 700000 E=-.1059050E+04 <E>=0.7281E+04 Emn=-.111E+04 ( 636K) Emx=0.426E+08 ( 0K) Us=0.822E-01 a=0.34 m= 72 MOV A
E0,E1= 0.000000E+00 0.169096E+03 <E0>,<E1>= 0.0000000E+00 0.8687789E+03 <Us(12,6,1)>= 0.1475 -0.0649 -0.0004
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 7281.24634 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0822 SD= 0.2046 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0822 SD= 0.20 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0822 kcal/mol
Solute-solvent energy contributions: 0.14748E+00 (1/r**12) -0.64862E-01 (1/r**6) -0.42171E-03 (1/r) kcal/mol
Pressure= 0.714392E+06 atm Virial sum= -0.998967E+05 kcal/mol/A Solute virial sum= -0.367850E-12 kcal/mol/A
Virial sum components= -0.282484E+05 -0.217253E+05 -0.499230E+05
Solute virial sum components: -0.285063E-12 0.232200E-13 -0.106006E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.41762E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.86878E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 700000 is 0.350028E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 5.234312 -1.726544 -0.007484 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4579
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 7 c= 2.0 -4.3 -3.0 Eb= -31.590 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 23 successive rejections)
Solvent 34 c= 5.3 -2.4 0.7 Eb= -18.688 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 24 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 20 successive trys
Largest number of successive rejections= 24 (for solvent 34)
The smallest, largest and mean solvent acceptance rates= 0.28497 0.39392 0.33627
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.024852 A ; 1.08433 degrees
The total displacement of the solvent system= 38.299206 A
The average solvent displacement square= 13.457149 A**2
The average total solvent displacement= 3.398855 A SD= 1.380193 A
The minimum and maximum total solvent displacements= 0.559176 8.235162 A
Average translational correlation between successive solvent moves= -0.12263
The acceptance-rate * average displacement**2= 0.000208 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012644 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14395E-04 0.14948E-04 0.14220E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14349E-04 0.14174E-04 0.14220E-04
Number of crossing to neighboring cells in the current run:
0 2902 3136 2289 8 15 2386 17 13 2392
6 0 1 0 0 0 0 0 2223 0
0 5 0 0 2 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.85560 0.99545 ( -49.02 57.04 deg)
Average solvent orientational correlation between start and end= 0.08797 +/- 0.55083 ( 5.04 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1212E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2204E+01 0.2220E+01 0.2287E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3458E+06 kcal/mol
The oldest position is 3138 configurations old for solvent 34 probability of getting stuck= 0.750E-03
N= 800000 E=-.1083520E+04 <E>=0.6238E+04 Emn=-.111E+04 ( 636K) Emx=0.426E+08 ( 0K) Us=0.801E-01 a=0.34 m= 16 MOV A
E0,E1= 0.000000E+00 0.748112E+02 <E0>,<E1>= 0.0000000E+00 0.8537239E+03 <Us(12,6,1)>= 0.1450 -0.0644 -0.0006
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 6237.86980 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0801 SD= 0.1968 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0800 SD= 0.20 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0800 kcal/mol
Solute-solvent energy contributions: 0.14500E+00 (1/r**12) -0.64372E-01 (1/r**6) -0.57083E-03 (1/r) kcal/mol
Pressure= 0.625023E+06 atm Virial sum= -0.873757E+05 kcal/mol/A Solute virial sum= -0.786923E-14 kcal/mol/A
Virial sum components= -0.247051E+05 -0.189983E+05 -0.436723E+05
Solute virial sum components: -0.537983E-13 0.118586E-13 0.340705E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.40505E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.85373E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 800000 is 0.342256E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 5.146216 -1.713523 -0.010130 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5232
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.673 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 51)
The smallest, largest and mean solvent acceptance rates= 0.28507 0.39248 0.33617
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.022086 A ; 0.96585 degrees
The total displacement of the solvent system= 40.664627 A
The average solvent displacement square= 15.170752 A**2
The average total solvent displacement= 3.600102 A SD= 1.486613 A
The minimum and maximum total solvent displacements= 0.285031 9.832445 A
Average translational correlation between successive solvent moves= -0.12225
The acceptance-rate * average displacement**2= 0.000164 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.011240 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14852E-04 0.13665E-04 0.16253E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14610E-04 0.13776E-04 0.16253E-04
Number of crossing to neighboring cells in the current run:
0 3370 3536 2885 10 18 2935 17 17 2574
6 0 3 0 0 0 0 0 2407 0
0 5 0 0 2 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99340 0.99922 ( -56.92 57.25 deg)
Average solvent orientational correlation between start and end= 0.12690 +/- 0.55329 ( 7.27 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1039E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1807E+01 0.1882E+01 0.1967E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2966E+06 kcal/mol
The oldest position is 2696 configurations old for solvent 51 probability of getting stuck= 0.387E-02
N= 900000 E=-.1086837E+04 <E>=0.5425E+04 Emn=-.111E+04 ( 636K) Emx=0.426E+08 ( 0K) Us=0.758E-01 a=0.34 m= 58 MOV R
E0,E1= 0.000000E+00 0.224143E+02 <E0>,<E1>= 0.0000000E+00 0.8184758E+03 <Us(12,6,1)>= 0.1392 -0.0632 -0.0001
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 5424.96342 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0758 SD= 0.1893 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0758 SD= 0.19 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0758 kcal/mol
Solute-solvent energy contributions: 0.13918E+00 (1/r**12) -0.63222E-01 (1/r**6) -0.13984E-03 (1/r) kcal/mol
Pressure= 0.555547E+06 atm Virial sum= -0.776416E+05 kcal/mol/A Solute virial sum= 0.753888E-13 kcal/mol/A
Virial sum components= -0.219545E+05 -0.168773E+05 -0.388098E+05
Solute virial sum components: 0.269459E-13 0.352799E-13 0.131630E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38751E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.81848E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 900000 is 0.325421E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.939586 -1.682895 -0.002482 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5848
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.678 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 23)
The smallest, largest and mean solvent acceptance rates= 0.28463 0.39286 0.33555
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.019326 A ; 0.84382 degrees
The total displacement of the solvent system= 41.249199 A
The average solvent displacement square= 15.610060 A**2
The average total solvent displacement= 3.646938 A SD= 1.519836 A
The minimum and maximum total solvent displacements= 0.525395 8.390017 A
Average translational correlation between successive solvent moves= -0.12281
The acceptance-rate * average displacement**2= 0.000125 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.009820 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13553E-04 0.11811E-04 0.12300E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13633E-04 0.12782E-04 0.12783E-04
Number of crossing to neighboring cells in the current run:
0 3686 3906 3370 11 21 3400 17 18 2861
6 0 5 0 0 0 0 0 2594 0
0 6 0 0 4 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97253 0.99376 ( -55.72 56.94 deg)
Average solvent orientational correlation between start and end= 0.05388 +/- 0.56697 ( 3.09 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9569E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1672E+01 0.1844E+01 0.1734E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2731E+06 kcal/mol
The oldest position is 1673 configurations old for solvent 17 probability of getting stuck= 0.146E+00
N=1000000 E=-.1062854E+04 <E>=0.4774E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.718E-01 a=0.33 m= 46 MOV R
E0,E1= 0.000000E+00 0.151821E+03 <E0>,<E1>= 0.0000000E+00 0.7859006E+03 <Us(12,6,1)>= 0.1338 -0.0622 0.0001
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 4774.14299 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0718 SD= 0.1826 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0717 SD= 0.18 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0718 kcal/mol
Solute-solvent energy contributions: 0.13380E+00 (1/r**12) -0.62153E-01 (1/r**6) 0.10848E-03 (1/r) kcal/mol
Pressure= 0.500024E+06 atm Virial sum= -0.698625E+05 kcal/mol/A Solute virial sum= -0.154049E-12 kcal/mol/A
Virial sum components= -0.197552E+05 -0.151835E+05 -0.349238E+05
Solute virial sum components: -0.934018E-13 -0.412849E-13 -0.193621E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.37027E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.78590E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1000000 is 0.309616E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.748670 -1.654440 0.001925 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6461
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.676 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 8)
The smallest, largest and mean solvent acceptance rates= 0.27811 0.39071 0.33411
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.016959 A ; 0.73472 degrees
The total displacement of the solvent system= 42.039444 A
The average solvent displacement square= 16.213896 A**2
The average total solvent displacement= 3.718662 A SD= 1.544489 A
The minimum and maximum total solvent displacements= 0.585557 9.007886 A
Average translational correlation between successive solvent moves= -0.12367
The acceptance-rate * average displacement**2= 0.000096 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008590 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12480E-04 0.11202E-04 0.91892E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12606E-04 0.11653E-04 0.87094E-05
Number of crossing to neighboring cells in the current run:
0 4097 4305 3649 11 21 3614 17 18 3153
6 0 5 0 0 1 0 0 2930 4
0 6 0 0 4 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97520 0.99190 ( -55.87 56.83 deg)
Average solvent orientational correlation between start and end= 0.03406 +/- 0.58291 ( 1.95 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8755E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1562E+01 0.1554E+01 0.1617E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2498E+06 kcal/mol
The oldest position is 2454 configurations old for solvent 21 probability of getting stuck= 0.941E-02
N=1100000 E=-.1082815E+04 <E>=0.4243E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.654E-01 a=0.33 m= 62 MOV A
E0,E1= 0.000000E+00 0.690248E+03 <E0>,<E1>= 0.0000000E+00 0.7412588E+03 <Us(12,6,1)>= 0.1265 -0.0613 0.0001
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 4243.09789 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0654 SD= 0.1757 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0654 SD= 0.18 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0654 kcal/mol
Solute-solvent energy contributions: 0.12649E+00 (1/r**12) -0.61267E-01 (1/r**6) 0.12722E-03 (1/r) kcal/mol
Pressure= 0.454571E+06 atm Virial sum= -0.634943E+05 kcal/mol/A Solute virial sum= -0.818274E-12 kcal/mol/A
Virial sum components= -0.179519E+05 -0.137967E+05 -0.317458E+05
Solute virial sum components: -0.344465E-12 -0.116851E-12 -0.356959E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.34064E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.74126E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1100000 is 0.286089E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.489498 -1.630865 0.002258 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7077
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.665 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 10 c= -3.1 4.2 -4.9 Eb= -21.974 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 31 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 31 (for solvent 10)
The smallest, largest and mean solvent acceptance rates= 0.28085 0.38744 0.33371
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.015896 A ; 0.68867 degrees
The total displacement of the solvent system= 42.932884 A
The average solvent displacement square= 16.910391 A**2
The average total solvent displacement= 3.760224 A SD= 1.664663 A
The minimum and maximum total solvent displacements= 0.711384 10.128484 A
Average translational correlation between successive solvent moves= -0.12367
The acceptance-rate * average displacement**2= 0.000084 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008047 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11791E-04 0.10495E-04 0.57988E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11750E-04 0.10583E-04 0.58228E-05
Number of crossing to neighboring cells in the current run:
0 4443 4746 3863 11 21 3867 17 18 3469
6 4 5 0 0 1 0 0 3291 5
2 6 0 0 4 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99809 0.99907 ( -57.19 57.24 deg)
Average solvent orientational correlation between start and end= 0.07184 +/- 0.56565 ( 4.12 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7855E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1363E+01 0.1435E+01 0.1398E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2242E+06 kcal/mol
The oldest position is 3061 configurations old for solvent 10 probability of getting stuck= 0.839E-03
N=1200000 E=-.1055307E+04 <E>=0.3800E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.644E-01 a=0.33 m= 87 MOV R
E0,E1= 0.000000E+00 0.324561E+03 <E0>,<E1>= 0.0000000E+00 0.7388578E+03 <Us(12,6,1)>= 0.1262 -0.0621 0.0003
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 3800.08451 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0644 SD= 0.1694 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0644 SD= 0.17 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0645 kcal/mol
Solute-solvent energy contributions: 0.12620E+00 (1/r**12) -0.62109E-01 (1/r**6) 0.33947E-03 (1/r) kcal/mol
Pressure= 0.416754E+06 atm Virial sum= -0.581960E+05 kcal/mol/A Solute virial sum= -0.297099E-12 kcal/mol/A
Virial sum components= -0.164545E+05 -0.126458E+05 -0.290956E+05
Solute virial sum components: -0.166763E-12 -0.743230E-13 -0.560128E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.33556E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.73886E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1200000 is 0.283176E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.479022 -1.653281 0.006024 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7729
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.646 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 76)
The smallest, largest and mean solvent acceptance rates= 0.28120 0.37943 0.33302
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.014420 A ; 0.62658 degrees
The total displacement of the solvent system= 43.754768 A
The average solvent displacement square= 17.564034 A**2
The average total solvent displacement= 3.859165 A SD= 1.634281 A
The minimum and maximum total solvent displacements= 1.014626 9.322935 A
Average translational correlation between successive solvent moves= -0.12397
The acceptance-rate * average displacement**2= 0.000069 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007290 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98243E-05 0.94065E-05 0.59832E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10178E-04 0.88862E-05 0.60869E-05
Number of crossing to neighboring cells in the current run:
0 4635 4974 4224 11 22 4250 17 19 3862
9 5 7 0 0 1 0 0 3649 5
4 6 0 0 7 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96820 0.99631 ( -55.47 57.08 deg)
Average solvent orientational correlation between start and end= 0.03391 +/- 0.55527 ( 1.94 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7347E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1330E+01 0.1300E+01 0.1371E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2097E+06 kcal/mol
The oldest position is 1917 configurations old for solvent 76 probability of getting stuck= 0.717E-01
N=1300000 E=-.1039099E+04 <E>=0.3427E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.687E-01 a=0.33 m= 55 MOV A
E0,E1= 0.000000E+00 0.548562E+03 <E0>,<E1>= 0.0000000E+00 0.7670839E+03 <Us(12,6,1)>= 0.1308 -0.0624 0.0003
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 3426.83238 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0687 SD= 0.1729 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0687 SD= 0.17 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0687 kcal/mol
Solute-solvent energy contributions: 0.13079E+00 (1/r**12) -0.62436E-01 (1/r**6) 0.31346E-03 (1/r) kcal/mol
Pressure= 0.384695E+06 atm Virial sum= -0.537043E+05 kcal/mol/A Solute virial sum= -0.681998E-12 kcal/mol/A
Virial sum components= -0.151841E+05 -0.116692E+05 -0.268510E+05
Solute virial sum components: -0.420813E-12 -0.124158E-12 -0.137027E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.36922E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.76708E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1300000 is 0.298556E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 4.641963 -1.661967 0.005563 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8405
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.651 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 27)
The smallest, largest and mean solvent acceptance rates= 0.28191 0.37486 0.33323
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013726 A ; 0.60093 degrees
The total displacement of the solvent system= 43.523888 A
The average solvent displacement square= 17.379162 A**2
The average total solvent displacement= 3.840775 A SD= 1.620989 A
The minimum and maximum total solvent displacements= 1.243942 9.025988 A
Average translational correlation between successive solvent moves= -0.12375
The acceptance-rate * average displacement**2= 0.000063 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006943 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.85273E-05 0.77986E-05 0.44228E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.91751E-05 0.76869E-05 0.48883E-05
Number of crossing to neighboring cells in the current run:
0 5052 5304 4476 11 22 4517 17 20 4268
15 5 8 0 0 1 0 0 4067 8
4 6 0 0 7 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.87234 0.98106 ( -49.98 56.21 deg)
Average solvent orientational correlation between start and end= 0.00806 +/- 0.51589 ( 0.46 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6480E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1164E+01 0.1147E+01 0.1183E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1849E+06 kcal/mol
The oldest position is 1678 configurations old for solvent 27 probability of getting stuck= 0.153E+00
N=1400000 E=-.1069973E+04 <E>=0.3106E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.911E-01 a=0.33 m= 72 MOV A
E0,E1= 0.000000E+00 0.970294E+03 <E0>,<E1>= 0.0000000E+00 0.9196161E+03 <Us(12,6,1)>= 0.1557 -0.0649 0.0003
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 3105.86824 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.0911 SD= 0.2115 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.0912 SD= 0.21 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.0912 kcal/mol
Solute-solvent energy contributions: 0.15568E+00 (1/r**12) -0.64895E-01 (1/r**6) 0.34598E-03 (1/r) kcal/mol
Pressure= 0.357285E+06 atm Virial sum= -0.498641E+05 kcal/mol/A Solute virial sum= -0.824418E-12 kcal/mol/A
Virial sum components= -0.140964E+05 -0.108369E+05 -0.249308E+05
Solute virial sum components: -0.221047E-12 -0.216722E-12 -0.386649E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.45877E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.91962E+03 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1400000 is 0.380390E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 5.525192 -1.727430 0.006140 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9020
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.649 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 16)
The smallest, largest and mean solvent acceptance rates= 0.27786 0.36835 0.33266
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012341 A ; 0.54145 degrees
The total displacement of the solvent system= 46.481815 A
The average solvent displacement square= 19.821646 A**2
The average total solvent displacement= 4.075351 A SD= 1.792528 A
The minimum and maximum total solvent displacements= 1.174880 10.402652 A
Average translational correlation between successive solvent moves= -0.12423
The acceptance-rate * average displacement**2= 0.000051 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006234 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10117E-04 0.90921E-05 0.90194E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93210E-05 0.73990E-05 0.76843E-05
Number of crossing to neighboring cells in the current run:
0 5309 5585 4904 11 22 4954 17 20 4845
15 5 8 0 0 4 0 0 4703 8
4 6 0 0 7 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96496 0.99179 ( -55.29 56.83 deg)
Average solvent orientational correlation between start and end= -0.00922 +/- 0.56641 ( -0.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6315E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1118E+01 0.1135E+01 0.1116E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1802E+06 kcal/mol
The oldest position is 1233 configurations old for solvent 3 probability of getting stuck= 0.574E+00
N=1500000 E=-.1061284E+04 <E>=0.2828E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.110E+00 a=0.33 m= 92 MOV R
E0,E1= 0.000000E+00 0.185072E+05 <E0>,<E1>= 0.0000000E+00 0.1052719E+04 <Us(12,6,1)>= 0.1775 -0.0681 0.0003
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 2828.25082 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1097 SD= 0.2446 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1097 SD= 0.24 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1097 kcal/mol
Solute-solvent energy contributions: 0.17751E+00 (1/r**12) -0.68099E-01 (1/r**6) 0.25316E-03 (1/r) kcal/mol
Pressure= 0.333509E+06 atm Virial sum= -0.465328E+05 kcal/mol/A Solute virial sum= -0.180366E-10 kcal/mol/A
Virial sum components= -0.131537E+05 -0.101135E+05 -0.232656E+05
Solute virial sum components: -0.708430E-11 -0.107096E-10 -0.242683E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.55653E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10527E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1500000 is 0.449198E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 6.300201 -1.812718 0.004493 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9677
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.641 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.28282 0.36466 0.33264
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011795 A ; 0.51367 degrees
The total displacement of the solvent system= 47.785198 A
The average solvent displacement square= 20.948854 A**2
The average total solvent displacement= 4.225575 A SD= 1.758797 A
The minimum and maximum total solvent displacements= 0.832912 10.554701 A
Average translational correlation between successive solvent moves= -0.12449
The acceptance-rate * average displacement**2= 0.000046 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005956 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10336E-04 0.93646E-05 0.94699E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.91944E-05 0.81347E-05 0.92068E-05
Number of crossing to neighboring cells in the current run:
0 5615 5938 5285 11 22 5239 17 20 5265
15 6 14 0 0 6 0 0 5176 12
7 14 0 0 11 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98963 0.99937 ( -56.70 57.26 deg)
Average solvent orientational correlation between start and end= 0.02798 +/- 0.55682 ( 1.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5935E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1035E+01 0.1003E+01 0.1041E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1694E+06 kcal/mol
The oldest position is 1961 configurations old for solvent 60 probability of getting stuck= 0.724E-01
N=1600000 E=-.1084723E+04 <E>=0.2584E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.127E+00 a=0.33 m= 36 MOV A
E0,E1= 0.000000E+00 0.278304E+04 <E0>,<E1>= 0.0000000E+00 0.1181380E+04 <Us(12,6,1)>= 0.1987 -0.0719 0.0003
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 2584.45994 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1271 SD= 0.2627 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1271 SD= 0.26 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1271 kcal/mol
Solute-solvent energy contributions: 0.19869E+00 (1/r**12) -0.71861E-01 (1/r**6) 0.28783E-03 (1/r) kcal/mol
Pressure= 0.312705E+06 atm Virial sum= -0.436181E+05 kcal/mol/A Solute virial sum= -0.183139E-11 kcal/mol/A
Virial sum components= -0.123283E+05 -0.947921E+04 -0.218105E+05
Solute virial sum components: -0.275964E-13 -0.168115E-11 -0.122639E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.62745E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11814E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1600000 is 0.514420E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 7.051957 -1.912864 0.005108 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10306
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.637 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.28507 0.36252 0.33211
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010733 A ; 0.46770 degrees
The total displacement of the solvent system= 48.521477 A
The average solvent displacement square= 21.599392 A**2
The average total solvent displacement= 4.333986 A SD= 1.678081 A
The minimum and maximum total solvent displacements= 0.466562 9.905140 A
Average translational correlation between successive solvent moves= -0.12489
The acceptance-rate * average displacement**2= 0.000038 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005413 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.99875E-05 0.80358E-05 0.93780E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.92398E-05 0.82359E-05 0.10298E-04
Number of crossing to neighboring cells in the current run:
0 5879 6248 5671 18 23 5689 19 22 5549
15 6 14 0 0 8 0 0 5462 12
7 15 0 0 15 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99539 0.95815 ( -57.03 54.90 deg)
Average solvent orientational correlation between start and end= 0.02204 +/- 0.55125 ( 1.26 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5432E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9161E+00 0.1004E+01 0.1030E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1550E+06 kcal/mol
The oldest position is 1702 configurations old for solvent 81 probability of getting stuck= 0.157E+00
N=1700000 E=-.1098917E+04 <E>=0.2369E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.141E+00 a=0.33 m= 49 MOV R
E0,E1= 0.000000E+00 0.431551E+04 <E0>,<E1>= 0.0000000E+00 0.1284986E+04 <Us(12,6,1)>= 0.2157 -0.0746 0.0003
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 2369.43033 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1414 SD= 0.2874 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1414 SD= 0.29 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1414 kcal/mol
Solute-solvent energy contributions: 0.21572E+00 (1/r**12) -0.74605E-01 (1/r**6) 0.26750E-03 (1/r) kcal/mol
Pressure= 0.294295E+06 atm Virial sum= -0.410388E+05 kcal/mol/A Solute virial sum= -0.253194E-11 kcal/mol/A
Virial sum components= -0.115985E+05 -0.891724E+04 -0.205231E+05
Solute virial sum components: -0.835122E-13 -0.152480E-11 -0.923630E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.69757E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12850E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1700000 is 0.567503E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 7.656197 -1.985914 0.004747 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10886
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.638 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 75)
The smallest, largest and mean solvent acceptance rates= 0.28545 0.35823 0.33201
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010361 A ; 0.45130 degrees
The total displacement of the solvent system= 49.827938 A
The average solvent displacement square= 22.778194 A**2
The average total solvent displacement= 4.457697 A SD= 1.705032 A
The minimum and maximum total solvent displacements= 1.494699 9.797610 A
Average translational correlation between successive solvent moves= -0.12465
The acceptance-rate * average displacement**2= 0.000036 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005226 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10138E-04 0.84527E-05 0.10428E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93514E-05 0.86434E-05 0.11388E-04
Number of crossing to neighboring cells in the current run:
0 6057 6412 6046 18 23 5998 19 22 5873
15 6 14 0 0 9 0 0 5779 12
7 15 0 0 15 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98086 0.98253 ( -56.20 56.29 deg)
Average solvent orientational correlation between start and end= 0.00335 +/- 0.54922 ( 0.19 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5058E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9254E+00 0.9277E+00 0.9045E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1443E+06 kcal/mol
The oldest position is 1823 configurations old for solvent 83 probability of getting stuck= 0.108E+00
N=1800000 E=-.1089818E+04 <E>=0.2178E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.170E+00 a=0.33 m= 9 MOV A
E0,E1= 0.000000E+00 0.241263E+04 <E0>,<E1>= 0.0000000E+00 0.1489391E+04 <Us(12,6,1)>= 0.2492 -0.0790 -0.0000
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 2177.60409 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1702 SD= 0.3290 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1702 SD= 0.33 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1702 kcal/mol
Solute-solvent energy contributions: 0.24920E+00 (1/r**12) -0.79023E-01 (1/r**6) -0.19667E-04 (1/r) kcal/mol
Pressure= 0.277971E+06 atm Virial sum= -0.387516E+05 kcal/mol/A Solute virial sum= -0.148821E-11 kcal/mol/A
Virial sum components= -0.109510E+05 -0.842007E+04 -0.193805E+05
Solute virial sum components: -0.428390E-12 -0.780644E-12 -0.279177E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.83813E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.14894E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1800000 is 0.674058E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 8.844425 -2.103492 -0.000349 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11485
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.634 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 21)
The smallest, largest and mean solvent acceptance rates= 0.28662 0.36113 0.33137
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009449 A ; 0.41273 degrees
The total displacement of the solvent system= 51.880737 A
The average solvent displacement square= 24.693680 A**2
The average total solvent displacement= 4.620487 A SD= 1.828874 A
The minimum and maximum total solvent displacements= 1.352205 9.543750 A
Average translational correlation between successive solvent moves= -0.12475
The acceptance-rate * average displacement**2= 0.000030 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004761 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10645E-04 0.10093E-04 0.11883E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.94869E-05 0.99240E-05 0.12130E-04
Number of crossing to neighboring cells in the current run:
0 6297 6674 6268 18 23 6306 19 23 6117
15 6 15 0 0 9 0 0 6106 12
7 15 0 0 15 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99157 0.99798 ( -56.81 57.18 deg)
Average solvent orientational correlation between start and end= 0.04976 +/- 0.54916 ( 2.85 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4857E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8878E+00 0.9020E+00 0.8557E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1386E+06 kcal/mol
The oldest position is 1613 configurations old for solvent 21 probability of getting stuck= 0.229E+00
N=1900000 E=-.1066628E+04 <E>=0.2007E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.184E+00 a=0.33 m= 104 MOV A
E0,E1= 0.000000E+00 0.193263E+04 <E0>,<E1>= 0.0000000E+00 0.1595086E+04 <Us(12,6,1)>= 0.2666 -0.0822 -0.0000
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 2007.05292 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1844 SD= 0.3394 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1844 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1844 kcal/mol
Solute-solvent energy contributions: 0.26661E+00 (1/r**12) -0.82238E-01 (1/r**6) -0.10900E-04 (1/r) kcal/mol
Pressure= 0.263363E+06 atm Virial sum= -0.367050E+05 kcal/mol/A Solute virial sum= -0.938632E-12 kcal/mol/A
Virial sum components= -0.103727E+05 -0.797428E+04 -0.183580E+05
Solute virial sum components: -0.192441E-12 -0.528332E-12 -0.217860E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.91277E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.15951E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1900000 is 0.727322E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 9.462496 -2.189083 -0.000193 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12109
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 31)
The smallest, largest and mean solvent acceptance rates= 0.28881 0.36292 0.33130
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009304 A ; 0.40496 degrees
The total displacement of the solvent system= 52.930668 A
The average solvent displacement square= 25.703262 A**2
The average total solvent displacement= 4.694919 A SD= 1.913373 A
The minimum and maximum total solvent displacements= 0.816335 10.902240 A
Average translational correlation between successive solvent moves= -0.12483
The acceptance-rate * average displacement**2= 0.000029 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004687 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10602E-04 0.10093E-04 0.13874E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.97890E-05 0.10330E-04 0.13052E-04
Number of crossing to neighboring cells in the current run:
0 6803 7092 6482 19 23 6583 20 24 6524
22 10 17 0 0 9 0 0 6460 13
10 16 0 0 15 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96500 0.99608 ( -55.29 57.07 deg)
Average solvent orientational correlation between start and end= 0.00218 +/- 0.57591 ( 0.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4643E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8096E+00 0.8096E+00 0.8059E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1325E+06 kcal/mol
The oldest position is 1273 configurations old for solvent 75 probability of getting stuck= 0.583E+00
N=2000000 E=-.1062253E+04 <E>=0.1854E+04 Emn=-.112E+04 ( 959K) Emx=0.426E+08 ( 0K) Us=0.193E+00 a=0.33 m= 104 MOV R
E0,E1= 0.000000E+00 0.803858E+03 <E0>,<E1>= 0.0000000E+00 0.1663615E+04 <Us(12,6,1)>= 0.2780 -0.0848 -0.0002
Configuration read from file NO_ti.10.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= 1853.67305 kcal/mol
Standard deviation = 9999.90039 Range= 9999.900 kcal/mol
Constant volume excess heat capacity= 9999.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.96314E+07 kcal/mol
Solute-solvent energy= 0.1930 SD= 0.3412 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.1930 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.1930 kcal/mol
Solute-solvent energy contributions: 0.27796E+00 (1/r**12) -0.84812E-01 (1/r**6) -0.19332E-03 (1/r) kcal/mol
Pressure= 0.250229E+06 atm Virial sum= -0.348649E+05 kcal/mol/A Solute virial sum= -0.258690E-12 kcal/mol/A
Virial sum components= -0.985346E+04 -0.757420E+04 -0.174372E+05
Solute virial sum components: 0.479811E-14 -0.106601E-12 -0.156887E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.94460E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.16636E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2000000 is 0.760424E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 9.865274 -2.257601 -0.003431 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12739
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.658 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 20)
The smallest, largest and mean solvent acceptance rates= 0.29023 0.36274 0.33123
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008795 A ; 0.38513 degrees
The total displacement of the solvent system= 54.688492 A
The average solvent displacement square= 27.438820 A**2
The average total solvent displacement= 4.839627 A SD= 2.004203 A
The minimum and maximum total solvent displacements= 0.814427 10.835388 A
Average translational correlation between successive solvent moves= -0.12464
The acceptance-rate * average displacement**2= 0.000026 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004431 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11085E-04 0.11225E-04 0.12695E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10174E-04 0.11387E-04 0.12662E-04
Number of crossing to neighboring cells in the current run:
0 7086 7424 6720 19 23 6857 20 24 6948
23 11 17 0 0 9 0 0 6927 26
12 16 0 0 15 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97433 0.97621 ( -55.83 55.93 deg)
Average solvent orientational correlation between start and end= 0.03304 +/- 0.58012 ( 1.89 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4371E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7682E+00 0.7623E+00 0.8063E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1247E+06 kcal/mol
The oldest position is 1730 configurations old for solvent 20 probability of getting stuck= 0.160E+00
Current number of blocks for error estimate calculation= 20
Energy Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 5837.1665 block size= 100000 nup= 10 ndown= 10 nrun= 7 Uncorrelated
Energy 2*sd= 5838.4233 block size= 200000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Energy 2*sd= 5840.1499 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
Vir. sum Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd=10000.0000 block size= 100000 nup= 10 ndown= 10 nrun= 9 Uncorrelated
Vir. sum 2*sd=10000.0000 block size= 200000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Vir. sum 2*sd=10000.0000 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
TI integ Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 3.1152 block size= 100000 nup= 10 ndown= 10 nrun= 5 Correlated
TI integ 2*sd= 4.1943 block size= 200000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
TI integ 2*sd= 6.1230 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 2000000 : <U>= 0.1853673E+04 <Uslt>= 0.1929537E+00
Average from 1 to 2000000 : <Uslt(12,6,1)>= 0.2779590E+00 -0.8481207E-01 -0.1933228E-03
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Energy block averages: * Heat capacity: o
+@ +
+ +
+ +
+ +
0.5249E+05+ + 0.6121E+11
+ +
+ +
+ +
+ +
0.4647E+05+ + 0.5471E+11
+ +
+ +
+ +
+ +
0.4046E+05+ + 0.4821E+11
+ +
+ +
+ +
+ +
0.3444E+05+ + 0.4171E+11
+ +
+ +
+ +
+ +
0.2842E+05+ + 0.3521E+11
+ +
+ o +
+ +
+ +
0.2240E+05+ + 0.2870E+11
+ +
+ +
+ +
+ +
0.1639E+05+ + 0.2220E+11
+ o +
+ +
+ +
+ +
0.1037E+05+ o + 0.1570E+11
+ +
+ o +
+ +
+ o +
0.4350E+04+ o + 0.9200E+10
+ o +
+ o o +
+ o o +
+ o o o o +
-0.1667E+04+ * * * * * * * * * * * * * * * @ @ @ @+ 0.2698E+10
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
TI integrand block avg: * TI integrand running avg: o
+ +
+ * +
+ +
+ +
0.2284E+02+ + 0.2284E+02
+ +
+ +
+ +
+ +
0.2031E+02+ + 0.2031E+02
+ +
+ +
+ +
+ +
0.1779E+02+ + 0.1779E+02
+ +
+ * +
+ +
+ +
0.1527E+02+ + 0.1527E+02
+ * +
+ * +
+ * * *+
+ +
0.1275E+02+ + 0.1275E+02
+ +
+ +
+ +
+ +
0.1022E+02+ + 0.1022E+02
+ +
+ +
+ +
+ +
0.7702E+01+ + 0.7702E+01
+ o o+
+ o +
+ +
+ +
0.5179E+01+@ o + 0.5179E+01
+ * * * o +
+ o +
+ * o +
+ o @ o o o +
0.2656E+01+ o o * o o o o + 0.2656E+01
+ o * +
+ * * * +
+ +
+ +
0.1339E+00+ * * + 0.1339E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.3600E+02+ + 0.8750E+00
+ +
+ +
+ +
+ +
0.3200E+02+ + 0.7500E+00
+ +
+ +
+ +
+ +
0.2800E+02+ + 0.6250E+00
+ *+
+ +
+ * +
+ +
0.2400E+02+ * + 0.5000E+00
+ +
+ * +
+ +
+ * * +
0.2000E+02+ + 0.3750E+00
+ * +
+ +
+o +
+ * * * +
0.1600E+02+ o * + 0.2500E+00
+ * +
+ o o * +
+ +
+ o * +
0.1200E+02+ o o + 0.1250E+00
+ * +
+ * o +
+ * o o +
+ o o o o o+
0.8000E+01+ o o o o + 0.0000E+00
+ * o +
+ +
+ * +
+* +
0.4000E+01+ + -0.1250E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + -0.2500E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Checkpoint file is saved on file NO_ti.10.ckp at Nmc= 2000000
+++++ Run number is incremented to 11
+++++ Closing unit 11
+++++ UNFORMATTED file NO_ti.11.ckp as unit 11, Mode=OLD, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.11.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.11.crd in MMC ascii format at Nmc= 2000000 ( 108 solvent molecules 328 atoms)
Current coordinates are saved on file NO_ti.11.crd
Date: Tue May 25 14:30:01 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 14 seconds
MMC> Input line 46 : RMCK !Remove unneded checkpoint file
Integer default set to 9
+++++ UNFORMATTED file NO_ti.9.ckp as unit 12, Mode=NEW, type=26 has been opened
----- WARNING: Checkpoint file for run number 9 could not be removed
+++++ Closing and deleting unit 12
MMC> Input line 47 : !Production run, runnumber=11
MMC> Input line 48 : RUNS 10000000 100000 100000 500000 100000
Integer number read: 10000000
Integer number read: 100000
Integer number read: 100000
Integer number read: 500000
Integer number read: 100000
----- WARNING: the first three solute atoms are on the same line - two-atom algorithm will be used
Check if solute atoms should be rearranged
Maximum difference between solute coordinates on file NO_ti.11.crd and the input file (read by the SLTA key)= 0.00000 A
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Excess Helmholtz free energy of solvation of NO in water
TITL: Calculated by three-point Gaussian quadrature
FILE: Run number=11
Estimated memory use: over 1446.3 Mb
Checkpoint file=NO_ti.11.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 10000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed= 7695.*2^48 + 47313.*2^32 + 2130.*2^16 + 39062. Scrambler seed= 1458
FIXD: Accumulated round-off errors in energy and geometry are eliminated at every 2500000 steps
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 4 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.37 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file NO_ti.11.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE TICA: Energy coupling parameter integration at E = P(0.11270)*E1 + P(0.88730)*E0
3-point Gaussian quadrature - quadrature point # 1
FREE TICA: TI exponents are set to 1.0 for similar groups with tolerance for epsilon=0.00000 sigma=0.00000 q=0.00000 xyz^2=0.00000
FREE: Coupling parameter value=0.112702 Exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 A Solvent rotation angle= 35.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
----- WARNING: solvent-solvent interactions are treated under minimum image PBC
- Setting the preprocessor variable NN to "F" would make the program faster
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 14.74000 A
Unit cell edge in the y direction= 14.74000 A
Unit cell edge in the z direction= 14.74000 A
Radius of the cells inscribed sphere= 7.37000 A
Radius of the cells circumscribed sphere= 12.76521 A
The volume of the simulation cell= 3202.52417 A**3
Density= 1.016637 g/ml
TEMP: Temperature= 298.0000 Kelvin
MOLD: Solute molecules were defined from input
SLTA: Solute: number of atoms= 4 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 4 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 3
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 Du CHRM DUM -0.570 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
2 Du CHRM DUM GM 0.580 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
................................................................................................
3 N CHRM N/NO Cl- 0.570 0.000 0.000 0.028 0.170 3.250 2 2 SLTEN/NO 1.550
4 O CHRM O/NO Cl- GM -0.580 0.000 0.000 -0.028 0.159 3.120 2 2 SLTEO/NO 1.520
Centers of mass and total masses for the solute copies:
Center of mass: 0.00500 0.00000 0.00000 Mass= 0.00002 a.m.u.
Center of mass: -0.04319 0.00000 0.00000 Mass= 30.00610 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 0.0000 0.0000 0.0000 absolute value= 0.0000 A*electron Total charge= 0.0000 electron
Dipole moment components: 0.0322 0.0000 0.0000 absolute value= 0.0322 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 2 0.00000 1.15 2 SLTE 3 - 4 0.00000 1.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 2 0.00000 0 1.15 3 - 4 0.00000 0 1.15
Number of O - N bonds= 1
Total number of bonds= 1
The number of N atoms in the solute= 1
The number of O atoms in the solute= 1
The number of Du atoms in the solute= 2
NSLV: Number of solvents= 108 Number of atoms= 328
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 0.623 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.10684528E+04 0.59762300E-01 -.10685126E+04 0.00000000E+00 0.00000000E+00 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.83342255E+02 -.10347549E+01 0.84377007E+02
Solute-solvent energy terms: 0.13894E+00 (1/r**12) -0.82437E-01 (1/r**6) 0.32602E-02 (1/r) Solvent energy/molec= -9.894 kcal/mol
Full self test passed (is= 109 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 100000 E=-.1047950E+04 <E>= -1048.84 Emn= -1086.4 ( 91K) Emx= -1020.1 ( 75K) Us= 0.38 a=0.34 m= 1 MOV A
E0,E1= 0.000000E+00 0.889637E+03 <E0>,<E1>= 0.0000000E+00 0.3039950E+04 <Us(12,6,1)>= 0.5044 -0.1239 -0.0019
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1048.84162 kcal/mol
Standard deviation = 11.71834 Range= 66.248 kcal/mol
Constant volume excess heat capacity= 7.14 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46512E+01 kcal/mol
Solute-solvent energy= 0.3787 SD= 0.4557 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3783 SD= 0.46 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3784 kcal/mol
Solute-solvent energy contributions: 0.50443E+00 (1/r**12) -0.12387E+00 (1/r**6) -0.19004E-02 (1/r) kcal/mol
Pressure= -0.103504E+03 atm Virial sum= 0.208127E+03 kcal/mol/A Solute virial sum= -0.129292E-09 kcal/mol/A
Virial sum components= 0.608430E+02 0.754752E+02 0.718084E+02
Solute virial sum components: -0.932763E-11 -0.632164E-10 -0.567478E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.20410E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.30399E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 100000 is 0.145722E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.903238 -3.297350 -0.033724 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 616
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.786 at stepsize 0.01 max/2 at 0.35 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 55)
The smallest, largest and mean solvent acceptance rates= 0.20133 0.45874 0.33735
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.177097 A ; 7.77878 degrees
The total displacement of the solvent system= 13.073745 A
The average solvent displacement square= 1.568099 A**2
The average total solvent displacement= 1.129477 A SD= 0.540723 A
The minimum and maximum total solvent displacements= 0.172370 2.774945 A
Average translational correlation between successive solvent moves= -0.12386
The acceptance-rate * average displacement**2= 0.010580 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.090121 A
Number of crossing to neighboring cells in the current run:
0 7376 7771 6903 19 23 7072 20 24 7348
23 11 17 0 0 10 0 0 7373 26
12 16 0 0 15 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.58522 0.99905 ( -33.53 57.24 deg)
Average solvent orientational correlation between start and end= 0.74640 +/- 0.27979 ( 42.77 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8322E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1476E+02 0.1510E+02 0.1577E+02
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2375E+07 kcal/mol
The oldest position is 1277 configurations old for solvent 55 probability of getting stuck= 0.543E+00
N= 200000 E=-.1029344E+04 <E>= -1046.29 Emn= -1086.4 ( 91K) Emx= -1013.3 ( 165K) Us= 0.37 a=0.34 m= 35 MOV R
E0,E1= 0.000000E+00 0.270380E+04 <E0>,<E1>= 0.0000000E+00 0.2985370E+04 <Us(12,6,1)>= 0.4961 -0.1278 -0.0025
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1046.28523 kcal/mol
Standard deviation = 11.50124 Range= 73.057 kcal/mol
Constant volume excess heat capacity= 6.88 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46863E+01 kcal/mol
Solute-solvent energy= 0.3657 SD= 0.4197 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3655 SD= 0.42 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3655 kcal/mol
Solute-solvent energy contributions: 0.49608E+00 (1/r**12) -0.12780E+00 (1/r**6) -0.25396E-02 (1/r) kcal/mol
Pressure= -0.328760E+03 atm Virial sum= 0.239686E+03 kcal/mol/A Solute virial sum= -0.100340E-09 kcal/mol/A
Virial sum components= 0.672658E+02 0.789588E+02 0.934618E+02
Solute virial sum components: -0.402477E-11 -0.887254E-10 -0.758990E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.17820E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.29854E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 200000 is 0.141598E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.606813 -3.401989 -0.045068 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1260
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.733 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.222 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 31)
The smallest, largest and mean solvent acceptance rates= 0.25273 0.42551 0.34022
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.089545 A ; 3.91503 degrees
The total displacement of the solvent system= 16.398737 A
The average solvent displacement square= 2.467143 A**2
The average total solvent displacement= 1.419163 A SD= 0.673142 A
The minimum and maximum total solvent displacements= 0.348274 3.713825 A
Average translational correlation between successive solvent moves= -0.12311
The acceptance-rate * average displacement**2= 0.002728 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.045800 A
Number of crossing to neighboring cells in the current run:
0 7766 8062 7113 19 23 7348 21 24 7653
23 11 17 0 0 10 0 0 7681 26
12 18 0 0 19 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.84172 0.99951 ( -48.23 57.27 deg)
Average solvent orientational correlation between start and end= 0.58222 +/- 0.38701 ( 33.36 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4014E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7605E+01 0.7317E+01 0.7229E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1146E+07 kcal/mol
The oldest position is 1750 configurations old for solvent 31 probability of getting stuck= 0.886E-01
N= 300000 E=-.1053519E+04 <E>= -1049.01 Emn= -1086.4 ( 91K) Emx= -1013.3 ( 165K) Us= 0.25 a=0.34 m= 34 MOV A
E0,E1= 0.000000E+00 0.600670E+03 <E0>,<E1>= 0.0000000E+00 0.2172710E+04 <Us(12,6,1)>= 0.3626 -0.1067 -0.0011
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1049.00541 kcal/mol
Standard deviation = 12.49280 Range= 73.057 kcal/mol
Constant volume excess heat capacity= 8.11 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46863E+01 kcal/mol
Solute-solvent energy= 0.2548 SD= 0.3789 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2547 SD= 0.38 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2547 kcal/mol
Solute-solvent energy contributions: 0.36257E+00 (1/r**12) -0.10668E+00 (1/r**6) -0.10700E-02 (1/r) kcal/mol
Pressure= -0.549147E+02 atm Virial sum= 0.201319E+03 kcal/mol/A Solute virial sum= -0.100143E-10 kcal/mol/A
Virial sum components= 0.524611E+02 0.679592E+02 0.808988E+02
Solute virial sum components: -0.259673E-11 -0.342763E-11 -0.398996E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12446E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.21727E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 300000 is 0.100096E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.868283 -2.839706 -0.018988 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1894
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.684 at stepsize 0.02 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.222 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 20 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 89)
The smallest, largest and mean solvent acceptance rates= 0.26476 0.41658 0.33618
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.057701 A ; 2.52070 degrees
The total displacement of the solvent system= 21.030710 A
The average solvent displacement square= 4.057713 A**2
The average total solvent displacement= 1.841061 A SD= 0.817439 A
The minimum and maximum total solvent displacements= 0.388873 4.457455 A
Average translational correlation between successive solvent moves= -0.12364
The acceptance-rate * average displacement**2= 0.001119 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.029319 A
Number of crossing to neighboring cells in the current run:
0 8104 8446 7440 19 23 7649 21 24 7857
23 11 20 0 0 10 0 0 7853 26
12 26 0 0 19 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.82128 0.99892 ( -47.06 57.23 deg)
Average solvent orientational correlation between start and end= 0.48317 +/- 0.44945 ( 27.68 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2862E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5180E+01 0.5337E+01 0.4912E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8166E+06 kcal/mol
The oldest position is 3080 configurations old for solvent 89 probability of getting stuck= 0.753E-03
N= 400000 E=-.1044861E+04 <E>= -1050.24 Emn= -1086.4 ( 91K) Emx= -1009.5 ( 393K) Us= 0.40 a=0.34 m= 74 MOV A
E0,E1= 0.000000E+00 0.184722E+05 <E0>,<E1>= 0.0000000E+00 0.3126574E+04 <Us(12,6,1)>= 0.5181 -0.1209 -0.0008
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1050.23629 kcal/mol
Standard deviation = 12.51206 Range= 76.901 kcal/mol
Constant volume excess heat capacity= 8.14 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46863E+01 kcal/mol
Solute-solvent energy= 0.3963 SD= 0.5277 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3961 SD= 0.53 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3962 kcal/mol
Solute-solvent energy contributions: 0.51806E+00 (1/r**12) -0.12092E+00 (1/r**6) -0.84120E-03 (1/r) kcal/mol
Pressure= 0.313146E+02 atm Virial sum= 0.189238E+03 kcal/mol/A Solute virial sum= -0.210330E-09 kcal/mol/A
Virial sum components= 0.555576E+02 0.523633E+02 0.813169E+02
Solute virial sum components: -0.497114E-10 -0.352840E-10 -0.125335E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.19440E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.31266E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 400000 is 0.151533E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.387022 -3.218835 -0.014928 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2513
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.655 at stepsize 0.03 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 48)
The smallest, largest and mean solvent acceptance rates= 0.28011 0.40537 0.33526
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.043855 A ; 1.91319 degrees
The total displacement of the solvent system= 23.180723 A
The average solvent displacement square= 4.929779 A**2
The average total solvent displacement= 1.979957 A SD= 1.004763 A
The minimum and maximum total solvent displacements= 0.240396 4.916572 A
Average translational correlation between successive solvent moves= -0.12344
The acceptance-rate * average displacement**2= 0.000645 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.022258 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11206E-04 0.12313E-04 0.87207E-05
Number of crossing to neighboring cells in the current run:
0 8415 8769 7775 19 23 8006 24 24 8309
33 13 23 0 0 16 0 0 8264 37
15 27 0 0 23 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96564 0.99925 ( -55.33 57.25 deg)
Average solvent orientational correlation between start and end= 0.40552 +/- 0.48571 ( 23.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2148E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3940E+01 0.3869E+01 0.3752E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6129E+06 kcal/mol
The oldest position is 1617 configurations old for solvent 68 probability of getting stuck= 0.212E+00
N= 500000 E=-.1080777E+04 <E>= -1053.40 Emn= -1111.8 ( 488K) Emx= -1009.5 ( 393K) Us= 0.39 a=0.33 m= 34 MOV R
E0,E1= 0.000000E+00 0.148038E+04 <E0>,<E1>= 0.0000000E+00 0.3122491E+04 <Us(12,6,1)>= 0.5176 -0.1226 -0.0002
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1053.40154 kcal/mol
Standard deviation = 14.59418 Range= 102.280 kcal/mol
Constant volume excess heat capacity= 11.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46863E+01 kcal/mol
Solute-solvent energy= 0.3948 SD= 0.5003 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3946 SD= 0.50 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3947 kcal/mol
Solute-solvent energy contributions: 0.51759E+00 (1/r**12) -0.12262E+00 (1/r**6) -0.20619E-03 (1/r) kcal/mol
Pressure= 0.708096E+02 atm Virial sum= 0.183704E+03 kcal/mol/A Solute virial sum= -0.946614E-11 kcal/mol/A
Virial sum components= 0.585150E+02 0.510423E+02 0.741471E+02
Solute virial sum components: -0.126599E-12 -0.478408E-11 -0.455546E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.18567E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.31225E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 500000 is 0.151024E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.370150 -3.264103 -0.003659 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3133
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 7)
The smallest, largest and mean solvent acceptance rates= 0.27921 0.39731 0.33463
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.035078 A ; 1.53005 degrees
The total displacement of the solvent system= 26.963135 A
The average solvent displacement square= 6.669823 A**2
The average total solvent displacement= 2.316591 A SD= 1.141590 A
The minimum and maximum total solvent displacements= 0.557621 5.991503 A
Average translational correlation between successive solvent moves= -0.12358
The acceptance-rate * average displacement**2= 0.000412 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.017784 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12754E-04 0.14009E-04 0.17400E-04
Number of crossing to neighboring cells in the current run:
0 8815 9105 8043 21 26 8356 26 27 8674
33 13 25 0 0 16 0 0 8647 37
15 30 0 0 24 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.83552 0.99410 ( -47.87 56.96 deg)
Average solvent orientational correlation between start and end= 0.33951 +/- 0.51453 ( 19.45 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1726E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3198E+01 0.3190E+01 0.3003E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4926E+06 kcal/mol
The oldest position is 2182 configurations old for solvent 7 probability of getting stuck= 0.208E-01
N= 600000 E=-.1098036E+04 <E>= -1058.33 Emn= -1114.3 ( 597K) Emx= -1009.5 ( 393K) Us= 0.38 a=0.33 m= 51 MOV R
E0,E1= 0.000000E+00 0.292171E+04 <E0>,<E1>= 0.0000000E+00 0.3037022E+04 <Us(12,6,1)>= 0.5037 -0.1217 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1058.33429 kcal/mol
Standard deviation = 18.04655 Range= 104.846 kcal/mol
Constant volume excess heat capacity= 16.93 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3821 SD= 0.4759 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3820 SD= 0.48 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3820 kcal/mol
Solute-solvent energy contributions: 0.50370E+00 (1/r**12) -0.12175E+00 (1/r**6) 0.14248E-03 (1/r) kcal/mol
Pressure= 0.185566E+03 atm Virial sum= 0.167626E+03 kcal/mol/A Solute virial sum= -0.144840E-10 kcal/mol/A
Virial sum components= 0.494937E+02 0.473476E+02 0.707850E+02
Solute virial sum components: -0.103718E-11 -0.904662E-11 -0.440017E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.17737E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.30370E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 600000 is 0.146388E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.877092 -3.240824 0.002528 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3766
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.645 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 87 c= -6.6 -4.2 6.6 Eb= -24.156 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.28232 0.39344 0.33275
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.028619 A ; 1.24819 degrees
The total displacement of the solvent system= 29.520292 A
The average solvent displacement square= 7.994932 A**2
The average total solvent displacement= 2.543872 A SD= 1.234361 A
The minimum and maximum total solvent displacements= 0.641866 7.068618 A
Average translational correlation between successive solvent moves= -0.12400
The acceptance-rate * average displacement**2= 0.000273 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.014462 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13819E-04 0.13124E-04 0.15326E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13668E-04 0.13552E-04 0.15326E-04
Number of crossing to neighboring cells in the current run:
0 9134 9438 8323 24 30 8576 27 32 9027
33 14 25 0 0 16 0 0 9028 41
17 30 0 0 25 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.92191 0.98981 ( -52.82 56.71 deg)
Average solvent orientational correlation between start and end= 0.35402 +/- 0.52724 ( 20.28 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1502E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2648E+01 0.2698E+01 0.2535E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4287E+06 kcal/mol
The oldest position is 2701 configurations old for solvent 87 probability of getting stuck= 0.440E-02
N= 700000 E=-.1053966E+04 <E>= -1060.41 Emn= -1121.3 ( 600K) Emx= -1009.5 ( 393K) Us= 0.36 a=0.33 m= 90 MOV R
E0,E1= 0.000000E+00 0.344710E+04 <E0>,<E1>= 0.0000000E+00 0.2877620E+04 <Us(12,6,1)>= 0.4777 -0.1194 0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.40762 kcal/mol
Standard deviation = 17.97810 Range= 111.836 kcal/mol
Constant volume excess heat capacity= 16.80 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3591 SD= 0.4540 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3590 SD= 0.45 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3590 kcal/mol
Solute-solvent energy contributions: 0.47770E+00 (1/r**12) -0.11936E+00 (1/r**6) 0.73182E-03 (1/r) kcal/mol
Pressure= 0.204575E+03 atm Virial sum= 0.164963E+03 kcal/mol/A Solute virial sum= -0.115030E-10 kcal/mol/A
Virial sum components= 0.436088E+02 0.515353E+02 0.698190E+02
Solute virial sum components: 0.165167E-12 -0.107276E-10 -0.940506E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.16707E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.28776E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 700000 is 0.137903E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.954504 -3.177142 0.012987 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4414
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.656 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 21)
The smallest, largest and mean solvent acceptance rates= 0.28463 0.38868 0.33251
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.025155 A ; 1.09413 degrees
The total displacement of the solvent system= 31.280588 A
The average solvent displacement square= 8.976836 A**2
The average total solvent displacement= 2.668758 A SD= 1.361824 A
The minimum and maximum total solvent displacements= 0.426301 6.716297 A
Average translational correlation between successive solvent moves= -0.12386
The acceptance-rate * average displacement**2= 0.000210 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012709 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13019E-04 0.12298E-04 0.11535E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13171E-04 0.12903E-04 0.11535E-04
Number of crossing to neighboring cells in the current run:
0 9566 9856 8665 26 33 8897 30 34 9458
33 17 27 0 0 16 0 0 9397 42
18 34 0 0 26 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97981 0.99070 ( -56.14 56.76 deg)
Average solvent orientational correlation between start and end= 0.31683 +/- 0.52435 ( 18.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1262E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2125E+01 0.2332E+01 0.2075E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3602E+06 kcal/mol
The oldest position is 1767 configurations old for solvent 67 probability of getting stuck= 0.107E+00
N= 800000 E=-.1055139E+04 <E>= -1061.62 Emn= -1121.3 ( 600K) Emx= -1009.5 ( 393K) Us= 0.34 a=0.33 m= 79 MOV R
E0,E1= 0.000000E+00 0.254881E+03 <E0>,<E1>= 0.0000000E+00 0.2713276E+04 <Us(12,6,1)>= 0.4508 -0.1157 0.0004
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.61590 kcal/mol
Standard deviation = 17.73299 Range= 111.836 kcal/mol
Constant volume excess heat capacity= 16.35 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3355 SD= 0.4365 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3354 SD= 0.44 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3355 kcal/mol
Solute-solvent energy contributions: 0.45078E+00 (1/r**12) -0.11566E+00 (1/r**6) 0.40127E-03 (1/r) kcal/mol
Pressure= 0.192720E+03 atm Virial sum= 0.166624E+03 kcal/mol/A Solute virial sum= -0.373012E-12 kcal/mol/A
Virial sum components= 0.371068E+02 0.567349E+02 0.727822E+02
Solute virial sum components: 0.107327E-14 -0.982269E-13 -0.275858E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.15658E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.27133E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 800000 is 0.129271E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.998834 -3.078811 0.007121 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5038
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 65 c= 2.8 6.1 -2.6 Eb= -18.392 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 28 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 28 (for solvent 65)
The smallest, largest and mean solvent acceptance rates= 0.28229 0.38193 0.33189
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.021793 A ; 0.95577 degrees
The total displacement of the solvent system= 32.723099 A
The average solvent displacement square= 9.823865 A**2
The average total solvent displacement= 2.846009 A SD= 1.313050 A
The minimum and maximum total solvent displacements= 0.684322 7.243255 A
Average translational correlation between successive solvent moves= -0.12462
The acceptance-rate * average displacement**2= 0.000158 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.010990 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12261E-04 0.12235E-04 0.91447E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12491E-04 0.12095E-04 0.91447E-05
Number of crossing to neighboring cells in the current run:
0 9929 10225 9082 27 38 9327 32 35 9726
33 17 27 0 0 17 0 0 9709 42
18 35 0 0 27 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95005 0.99907 ( -54.43 57.24 deg)
Average solvent orientational correlation between start and end= 0.25871 +/- 0.51889 ( 14.82 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1085E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1925E+01 0.2051E+01 0.1971E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3095E+06 kcal/mol
The oldest position is 4124 configurations old for solvent 65 probability of getting stuck= 0.241E-04
N= 900000 E=-.1066082E+04 <E>= -1062.27 Emn= -1121.3 ( 600K) Emx= -1009.5 ( 393K) Us= 0.33 a=0.33 m= 26 MOV R
E0,E1= 0.000000E+00 0.453760E+03 <E0>,<E1>= 0.0000000E+00 0.2647261E+04 <Us(12,6,1)>= 0.4400 -0.1142 -0.0000
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.26850 kcal/mol
Standard deviation = 17.37847 Range= 111.836 kcal/mol
Constant volume excess heat capacity= 15.70 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3257 SD= 0.4223 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3256 SD= 0.42 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3256 kcal/mol
Solute-solvent energy contributions: 0.43997E+00 (1/r**12) -0.11424E+00 (1/r**6) -0.30615E-04 (1/r) kcal/mol
Pressure= 0.244522E+03 atm Virial sum= 0.159366E+03 kcal/mol/A Solute virial sum= -0.618801E-12 kcal/mol/A
Virial sum components= 0.353965E+02 0.565804E+02 0.673893E+02
Solute virial sum components: -0.423363E-12 -0.786340E-13 -0.116804E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.15147E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.26473E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 900000 is 0.125739E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.615328 -3.040928 -0.000543 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5640
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.02 max/2 at 0.19 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 74)
The smallest, largest and mean solvent acceptance rates= 0.28662 0.37686 0.33137
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.019323 A ; 0.84526 degrees
The total displacement of the solvent system= 35.857582 A
The average solvent displacement square= 11.796021 A**2
The average total solvent displacement= 3.137065 A SD= 1.398156 A
The minimum and maximum total solvent displacements= 0.637804 7.185824 A
Average translational correlation between successive solvent moves= -0.12522
The acceptance-rate * average displacement**2= 0.000124 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.009730 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12897E-04 0.13732E-04 0.12670E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12611E-04 0.12793E-04 0.12250E-04
Number of crossing to neighboring cells in the current run:
0 10229 10513 9274 27 38 9599 38 35 10174
41 21 30 0 0 28 0 0 10247 47
22 38 0 0 28 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99812 0.99925 ( -57.19 57.25 deg)
Average solvent orientational correlation between start and end= 0.17941 +/- 0.56740 ( 10.28 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9771E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1683E+01 0.1804E+01 0.1740E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2788E+06 kcal/mol
The oldest position is 1963 configurations old for solvent 74 probability of getting stuck= 0.507E-01
N=1000000 E=-.1072382E+04 <E>= -1064.22 Emn= -1121.3 ( 600K) Emx= -1009.5 ( 393K) Us= 0.31 a=0.33 m= 90 MOV A
E0,E1= 0.000000E+00 0.595754E+04 <E0>,<E1>= 0.0000000E+00 0.2582203E+04 <Us(12,6,1)>= 0.4295 -0.1145 0.0000
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.21951 kcal/mol
Standard deviation = 17.86537 Range= 111.836 kcal/mol
Constant volume excess heat capacity= 16.59 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3150 SD= 0.4079 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3149 SD= 0.41 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3149 kcal/mol
Solute-solvent energy contributions: 0.42951E+00 (1/r**12) -0.11454E+00 (1/r**6) 0.23741E-04 (1/r) kcal/mol
Pressure= 0.269261E+03 atm Virial sum= 0.155900E+03 kcal/mol/A Solute virial sum= -0.907325E-11 kcal/mol/A
Virial sum components= 0.347263E+02 0.564619E+02 0.647120E+02
Solute virial sum components: 0.222556E-12 -0.691036E-11 -0.238545E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.14707E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.25822E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1000000 is 0.121955E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.243974 -3.048904 0.000421 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6243
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.629 at stepsize 0.02 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 63)
The smallest, largest and mean solvent acceptance rates= 0.29005 0.37526 0.33080
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.017349 A ; 0.75500 degrees
The total displacement of the solvent system= 37.006050 A
The average solvent displacement square= 12.563742 A**2
The average total solvent displacement= 3.244438 A SD= 1.427363 A
The minimum and maximum total solvent displacements= 0.876539 7.453141 A
Average translational correlation between successive solvent moves= -0.12561
The acceptance-rate * average displacement**2= 0.000100 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008725 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12151E-04 0.11788E-04 0.11956E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12419E-04 0.11920E-04 0.12733E-04
Number of crossing to neighboring cells in the current run:
0 10633 10913 9623 30 42 9892 41 38 10519
42 25 30 0 0 29 0 0 10631 51
24 39 1 0 31 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94415 0.99356 ( -54.10 56.93 deg)
Average solvent orientational correlation between start and end= 0.20350 +/- 0.58662 ( 11.66 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8825E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1550E+01 0.1558E+01 0.1633E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2518E+06 kcal/mol
The oldest position is 2450 configurations old for solvent 58 probability of getting stuck= 0.105E-01
N=1100000 E=-.1051005E+04 <E>= -1064.79 Emn= -1124.2 (1014K) Emx= -1009.5 ( 393K) Us= 0.33 a=0.33 m= 104 MOV R
E0,E1= 0.000000E+00 0.904004E+03 <E0>,<E1>= 0.0000000E+00 0.2699202E+04 <Us(12,6,1)>= 0.4486 -0.1164 0.0004
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.79244 kcal/mol
Standard deviation = 18.08235 Range= 114.733 kcal/mol
Constant volume excess heat capacity= 17.00 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3326 SD= 0.4149 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3325 SD= 0.41 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3325 kcal/mol
Solute-solvent energy contributions: 0.44859E+00 (1/r**12) -0.11640E+00 (1/r**6) 0.41025E-03 (1/r) kcal/mol
Pressure= 0.294147E+03 atm Virial sum= 0.152414E+03 kcal/mol/A Solute virial sum= -0.115786E-11 kcal/mol/A
Virial sum components= 0.353987E+02 0.551326E+02 0.618823E+02
Solute virial sum components: 0.206983E-15 -0.512721E-13 -0.110680E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.15413E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.26992E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1100000 is 0.128301E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.921165 -3.098304 0.007280 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6886
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.635 at stepsize 0.03 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 53)
The smallest, largest and mean solvent acceptance rates= 0.29025 0.37283 0.33056
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.015914 A ; 0.69486 degrees
The total displacement of the solvent system= 38.920803 A
The average solvent displacement square= 13.897512 A**2
The average total solvent displacement= 3.377954 A SD= 1.577003 A
The minimum and maximum total solvent displacements= 0.635024 8.837296 A
Average translational correlation between successive solvent moves= -0.12554
The acceptance-rate * average displacement**2= 0.000084 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008001 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12300E-04 0.12046E-04 0.13579E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12390E-04 0.12014E-04 0.12989E-04
Number of crossing to neighboring cells in the current run:
0 10838 11109 9898 30 42 10146 41 38 10854
43 25 30 0 0 29 0 0 10992 51
24 39 1 0 31 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97882 0.99157 ( -56.08 56.81 deg)
Average solvent orientational correlation between start and end= 0.17430 +/- 0.55248 ( 9.99 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8046E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1357E+01 0.1473E+01 0.1457E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2296E+06 kcal/mol
The oldest position is 2287 configurations old for solvent 53 probability of getting stuck= 0.236E-01
N=1200000 E=-.1058688E+04 <E>= -1064.68 Emn= -1124.2 (1014K) Emx= -1009.5 ( 393K) Us= 0.33 a=0.33 m= 39 MOV A
E0,E1= 0.000000E+00 0.833454E+03 <E0>,<E1>= 0.0000000E+00 0.2669558E+04 <Us(12,6,1)>= 0.4437 -0.1155 0.0004
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.68177 kcal/mol
Standard deviation = 17.51364 Range= 114.733 kcal/mol
Constant volume excess heat capacity= 15.95 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3286 SD= 0.4077 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3285 SD= 0.41 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3285 kcal/mol
Solute-solvent energy contributions: 0.44370E+00 (1/r**12) -0.11551E+00 (1/r**6) 0.40276E-03 (1/r) kcal/mol
Pressure= 0.295122E+03 atm Virial sum= 0.152277E+03 kcal/mol/A Solute virial sum= -0.136241E-11 kcal/mol/A
Virial sum components= 0.352494E+02 0.548856E+02 0.621420E+02
Solute virial sum components: -0.743785E-12 -0.197077E-12 -0.421553E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.15194E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.26696E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1200000 is 0.126803E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.747879 -3.074730 0.007147 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7521
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.637 at stepsize 0.02 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 50)
The smallest, largest and mean solvent acceptance rates= 0.29243 0.37308 0.33049
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.014741 A ; 0.64104 degrees
The total displacement of the solvent system= 38.397621 A
The average solvent displacement square= 13.526398 A**2
The average total solvent displacement= 3.351592 A SD= 1.514341 A
The minimum and maximum total solvent displacements= 0.828428 8.367966 A
Average translational correlation between successive solvent moves= -0.12590
The acceptance-rate * average displacement**2= 0.000072 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007407 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10746E-04 0.92191E-05 0.92563E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11338E-04 0.10420E-04 0.95065E-05
Number of crossing to neighboring cells in the current run:
0 11161 11404 10404 30 42 10607 41 40 11045
45 28 30 0 0 29 0 0 11211 52
25 39 1 0 31 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97720 0.99856 ( -55.99 57.21 deg)
Average solvent orientational correlation between start and end= 0.09225 +/- 0.62987 ( 5.29 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7266E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1280E+01 0.1314E+01 0.1321E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2074E+06 kcal/mol
The oldest position is 1899 configurations old for solvent 27 probability of getting stuck= 0.766E-01
N=1300000 E=-.1058917E+04 <E>= -1064.89 Emn= -1124.2 (1014K) Emx= -1009.5 ( 393K) Us= 0.31 a=0.33 m= 105 MOV R
E0,E1= 0.000000E+00 0.677696E+03 <E0>,<E1>= 0.0000000E+00 0.2564525E+04 <Us(12,6,1)>= 0.4264 -0.1121 0.0004
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.88636 kcal/mol
Standard deviation = 17.14641 Range= 114.733 kcal/mol
Constant volume excess heat capacity= 15.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51866E+01 kcal/mol
Solute-solvent energy= 0.3147 SD= 0.3985 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3146 SD= 0.40 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3146 kcal/mol
Solute-solvent energy contributions: 0.42637E+00 (1/r**12) -0.11207E+00 (1/r**6) 0.35212E-03 (1/r) kcal/mol
Pressure= 0.303296E+03 atm Virial sum= 0.151132E+03 kcal/mol/A Solute virial sum= -0.865082E-12 kcal/mol/A
Virial sum components= 0.358196E+02 0.544419E+02 0.608702E+02
Solute virial sum components: -0.509344E-12 -0.144296E-12 -0.211441E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.14525E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.25645E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1300000 is 0.121558E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.132718 -2.983157 0.006249 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8190
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.636 at stepsize 0.03 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 79)
The smallest, largest and mean solvent acceptance rates= 0.29671 0.37534 0.33037
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013564 A ; 0.58773 degrees
The total displacement of the solvent system= 40.373039 A
The average solvent displacement square= 14.953965 A**2
The average total solvent displacement= 3.555321 A SD= 1.521071 A
The minimum and maximum total solvent displacements= 0.940416 8.275103 A
Average translational correlation between successive solvent moves= -0.12630
The acceptance-rate * average displacement**2= 0.000061 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006812 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11138E-04 0.99415E-05 0.78949E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10937E-04 0.10054E-04 0.72786E-05
Number of crossing to neighboring cells in the current run:
0 11566 11743 10831 31 42 11001 41 40 11236
49 29 30 0 0 33 0 0 11438 55
28 39 1 0 31 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97576 0.97864 ( -55.91 56.07 deg)
Average solvent orientational correlation between start and end= 0.07332 +/- 0.58620 ( 4.20 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6763E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1158E+01 0.1199E+01 0.1244E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1930E+06 kcal/mol
The oldest position is 2326 configurations old for solvent 67 probability of getting stuck= 0.159E-01
N=1400000 E=-.1073062E+04 <E>= -1063.69 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.31 a=0.33 m= 86 MOV A
E0,E1= 0.000000E+00 0.156459E+03 <E0>,<E1>= 0.0000000E+00 0.2489585E+04 <Us(12,6,1)>= 0.4139 -0.1085 0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.68600 kcal/mol
Standard deviation = 17.36074 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 15.67 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.3058 SD= 0.3994 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3057 SD= 0.40 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3058 kcal/mol
Solute-solvent energy contributions: 0.41388E+00 (1/r**12) -0.10852E+00 (1/r**6) 0.46094E-03 (1/r) kcal/mol
Pressure= 0.329156E+03 atm Virial sum= 0.147509E+03 kcal/mol/A Solute virial sum= -0.125348E-12 kcal/mol/A
Virial sum components= 0.360403E+02 0.515998E+02 0.598684E+02
Solute virial sum components: -0.112790E-12 0.128835E-13 -0.254421E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.14096E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.24896E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1400000 is 0.118088E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.689381 -2.888807 0.008180 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8848
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.02 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 6)
The smallest, largest and mean solvent acceptance rates= 0.29422 0.37122 0.33053
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012729 A ; 0.55415 degrees
The total displacement of the solvent system= 41.362286 A
The average solvent displacement square= 15.695768 A**2
The average total solvent displacement= 3.630143 A SD= 1.586766 A
The minimum and maximum total solvent displacements= 0.756581 9.348248 A
Average translational correlation between successive solvent moves= -0.12584
The acceptance-rate * average displacement**2= 0.000054 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006397 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10766E-04 0.95985E-05 0.78301E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10558E-04 0.94295E-05 0.73205E-05
Number of crossing to neighboring cells in the current run:
0 12003 12111 11316 32 44 11471 46 45 11622
49 30 37 0 0 34 0 0 11854 57
28 42 1 0 35 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97452 0.98287 ( -55.84 56.31 deg)
Average solvent orientational correlation between start and end= 0.06340 +/- 0.59859 ( 3.63 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6259E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1036E+01 0.1123E+01 0.1113E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1786E+06 kcal/mol
The oldest position is 1660 configurations old for solvent 80 probability of getting stuck= 0.163E+00
N=1500000 E=-.1067631E+04 <E>= -1063.05 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.31 a=0.33 m= 93 MOV R
E0,E1= 0.000000E+00 0.811086E+03 <E0>,<E1>= 0.0000000E+00 0.2492440E+04 <Us(12,6,1)>= 0.4142 -0.1073 0.0009
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.04870 kcal/mol
Standard deviation = 17.10900 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 15.22 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.3078 SD= 0.3943 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3077 SD= 0.39 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3078 kcal/mol
Solute-solvent energy contributions: 0.41420E+00 (1/r**12) -0.10728E+00 (1/r**6) 0.89097E-03 (1/r) kcal/mol
Pressure= 0.345535E+03 atm Virial sum= 0.145214E+03 kcal/mol/A Solute virial sum= -0.875519E-12 kcal/mol/A
Virial sum components= 0.348419E+02 0.509082E+02 0.594636E+02
Solute virial sum components: -0.696090E-12 -0.931288E-13 -0.863008E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.14109E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.24924E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1500000 is 0.118606E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.700566 -2.855761 0.015811 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9512
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.627 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 82)
The smallest, largest and mean solvent acceptance rates= 0.29170 0.36347 0.33074
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011870 A ; 0.51764 degrees
The total displacement of the solvent system= 43.436134 A
The average solvent displacement square= 17.309155 A**2
The average total solvent displacement= 3.824379 A SD= 1.638073 A
The minimum and maximum total solvent displacements= 0.529053 9.464412 A
Average translational correlation between successive solvent moves= -0.12602
The acceptance-rate * average displacement**2= 0.000047 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005966 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10639E-04 0.10415E-04 0.94908E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10131E-04 0.97039E-05 0.87284E-05
Number of crossing to neighboring cells in the current run:
0 12497 12663 11617 37 49 11725 48 50 12039
49 30 39 0 0 34 0 0 12212 57
28 43 1 0 37 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99561 0.96801 ( -57.04 55.46 deg)
Average solvent orientational correlation between start and end= 0.10426 +/- 0.58349 ( 5.97 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5783E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1021E+01 0.1031E+01 0.1061E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1650E+06 kcal/mol
The oldest position is 1837 configurations old for solvent 81 probability of getting stuck= 0.112E+00
N=1600000 E=-.1071547E+04 <E>= -1063.08 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.31 a=0.33 m= 68 MOV R
E0,E1= 0.000000E+00 0.528647E+03 <E0>,<E1>= 0.0000000E+00 0.2487818E+04 <Us(12,6,1)>= 0.4134 -0.1069 0.0010
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.07664 kcal/mol
Standard deviation = 16.75707 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 14.60 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.3075 SD= 0.3946 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3074 SD= 0.39 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3074 kcal/mol
Solute-solvent energy contributions: 0.41341E+00 (1/r**12) -0.10692E+00 (1/r**6) 0.98241E-03 (1/r) kcal/mol
Pressure= 0.363147E+03 atm Virial sum= 0.142746E+03 kcal/mol/A Solute virial sum= -0.266203E-12 kcal/mol/A
Virial sum components= 0.337646E+02 0.497307E+02 0.592509E+02
Solute virial sum components: -0.133295E-13 -0.413773E-13 -0.211496E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.14197E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.24878E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1600000 is 0.118439E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.672606 -2.846105 0.017434 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10152
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.626 at stepsize 0.03 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 3 c= 4.6 4.3 4.8 Eb= -24.844 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 26 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 26 (for solvent 3)
The smallest, largest and mean solvent acceptance rates= 0.29548 0.36391 0.33047
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010889 A ; 0.47657 degrees
The total displacement of the solvent system= 44.183674 A
The average solvent displacement square= 17.910065 A**2
The average total solvent displacement= 3.922539 A SD= 1.588632 A
The minimum and maximum total solvent displacements= 0.987285 9.231203 A
Average translational correlation between successive solvent moves= -0.12590
The acceptance-rate * average displacement**2= 0.000039 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005472 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10218E-04 0.10108E-04 0.80251E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10024E-04 0.93674E-05 0.91865E-05
Number of crossing to neighboring cells in the current run:
0 12912 13077 12009 39 52 12095 50 52 12308
49 31 39 0 0 34 0 0 12574 57
28 43 1 0 37 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96305 0.96472 ( -55.18 55.27 deg)
Average solvent orientational correlation between start and end= -0.02075 +/- 0.57749 ( -1.19 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5614E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1001E+01 0.9526E+00 0.1013E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1602E+06 kcal/mol
The oldest position is 4025 configurations old for solvent 3 probability of getting stuck= 0.390E-04
N=1700000 E=-.1085399E+04 <E>= -1063.43 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.30 a=0.33 m= 46 MOV R
E0,E1= 0.000000E+00 0.906781E+02 <E0>,<E1>= 0.0000000E+00 0.2455221E+04 <Us(12,6,1)>= 0.4080 -0.1059 0.0009
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.42531 kcal/mol
Standard deviation = 16.67797 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 14.46 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.3030 SD= 0.3905 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.3029 SD= 0.39 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.3029 kcal/mol
Solute-solvent energy contributions: 0.40804E+00 (1/r**12) -0.10595E+00 (1/r**6) 0.88486E-03 (1/r) kcal/mol
Pressure= 0.435595E+03 atm Virial sum= 0.132596E+03 kcal/mol/A Solute virial sum= 0.463764E-15 kcal/mol/A
Virial sum components= 0.311925E+02 0.458025E+02 0.556010E+02
Solute virial sum components: 0.120309E-13 0.725338E-14 -0.188206E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.14063E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.24552E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1700000 is 0.116776E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.482106 -2.820183 0.015703 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10743
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.621 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 75)
The smallest, largest and mean solvent acceptance rates= 0.29431 0.36162 0.32985
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010054 A ; 0.43786 degrees
The total displacement of the solvent system= 45.543705 A
The average solvent displacement square= 19.029623 A**2
The average total solvent displacement= 4.046604 A SD= 1.629301 A
The minimum and maximum total solvent displacements= 0.586651 9.314611 A
Average translational correlation between successive solvent moves= -0.12622
The acceptance-rate * average displacement**2= 0.000033 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005046 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10300E-04 0.10229E-04 0.11006E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.99977E-05 0.94666E-05 0.10856E-04
Number of crossing to neighboring cells in the current run:
0 13257 13507 12287 39 52 12396 50 52 12596
49 33 39 0 0 34 0 0 12800 59
30 43 1 0 37 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97344 0.99785 ( -55.77 57.17 deg)
Average solvent orientational correlation between start and end= 0.02829 +/- 0.56181 ( 1.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5441E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9504E+00 0.8786E+00 0.9481E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1553E+06 kcal/mol
The oldest position is 2307 configurations old for solvent 75 probability of getting stuck= 0.162E-01
N=1800000 E=-.1058103E+04 <E>= -1063.62 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.29 a=0.33 m= 23 MOV R
E0,E1= 0.000000E+00 0.279453E+04 <E0>,<E1>= 0.0000000E+00 0.2343108E+04 <Us(12,6,1)>= 0.3896 -0.1028 0.0010
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.61984 kcal/mol
Standard deviation = 16.55816 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 14.25 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.2878 SD= 0.3852 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2877 SD= 0.39 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2878 kcal/mol
Solute-solvent energy contributions: 0.38960E+00 (1/r**12) -0.10278E+00 (1/r**6) 0.98246E-03 (1/r) kcal/mol
Pressure= 0.479336E+03 atm Virial sum= 0.126468E+03 kcal/mol/A Solute virial sum= -0.151737E-11 kcal/mol/A
Virial sum components= 0.308387E+02 0.435542E+02 0.520746E+02
Solute virial sum components: -0.167759E-13 -0.523421E-13 -0.144825E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.13379E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.23431E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1800000 is 0.111089E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.827447 -2.736017 0.017435 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11371
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.624 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.29205 0.36088 0.32936
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009584 A ; 0.41639 degrees
The total displacement of the solvent system= 47.349880 A
The average solvent displacement square= 20.568911 A**2
The average total solvent displacement= 4.223350 A SD= 1.652944 A
The minimum and maximum total solvent displacements= 1.087603 9.405040 A
Average translational correlation between successive solvent moves= -0.12657
The acceptance-rate * average displacement**2= 0.000030 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004804 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10478E-04 0.97477E-05 0.11738E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.99952E-05 0.94770E-05 0.11247E-04
Number of crossing to neighboring cells in the current run:
0 13583 13834 12655 39 52 12798 52 52 12989
52 38 41 0 0 34 0 0 13142 60
31 44 1 0 37 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99876 0.99699 ( -57.22 57.12 deg)
Average solvent orientational correlation between start and end= 0.10353 +/- 0.55014 ( 5.93 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5017E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8636E+00 0.9006E+00 0.8882E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1432E+06 kcal/mol
The oldest position is 1597 configurations old for solvent 40 probability of getting stuck= 0.239E+00
N=1900000 E=-.1047985E+04 <E>= -1062.93 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.29 a=0.33 m= 77 MOV R
E0,E1= 0.000000E+00 0.141495E+04 <E0>,<E1>= 0.0000000E+00 0.2331979E+04 <Us(12,6,1)>= 0.3877 -0.1023 0.0008
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.93133 kcal/mol
Standard deviation = 16.56983 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 14.28 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.2863 SD= 0.3833 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2862 SD= 0.38 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2863 kcal/mol
Solute-solvent energy contributions: 0.38775E+00 (1/r**12) -0.10229E+00 (1/r**6) 0.83656E-03 (1/r) kcal/mol
Pressure= 0.489474E+03 atm Virial sum= 0.125047E+03 kcal/mol/A Solute virial sum= -0.937561E-12 kcal/mol/A
Virial sum components= 0.316064E+02 0.405679E+02 0.528728E+02
Solute virial sum components: -0.571068E-12 -0.200782E-12 -0.165711E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.13261E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.23320E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 1900000 is 0.110538E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.761816 -2.722894 0.014845 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12029
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 44)
The smallest, largest and mean solvent acceptance rates= 0.29267 0.35985 0.32939
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009335 A ; 0.40446 degrees
The total displacement of the solvent system= 49.334480 A
The average solvent displacement square= 22.329277 A**2
The average total solvent displacement= 4.393474 A SD= 1.739731 A
The minimum and maximum total solvent displacements= 1.217309 9.487299 A
Average translational correlation between successive solvent moves= -0.12659
The acceptance-rate * average displacement**2= 0.000029 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004679 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11026E-04 0.10533E-04 0.12292E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10331E-04 0.10110E-04 0.11997E-04
Number of crossing to neighboring cells in the current run:
0 13990 14244 12924 41 58 13048 60 58 13230
56 42 41 0 0 34 0 0 13510 72
40 44 1 0 37 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99120 0.97654 ( -56.79 55.95 deg)
Average solvent orientational correlation between start and end= 0.03343 +/- 0.54279 ( 1.92 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4585E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8177E+00 0.7966E+00 0.8167E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1308E+06 kcal/mol
The oldest position is 1416 configurations old for solvent 44 probability of getting stuck= 0.455E+00
N=2000000 E=-.1058369E+04 <E>= -1062.35 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.27 a=0.33 m= 13 MOV R
E0,E1= 0.000000E+00 0.976632E+02 <E0>,<E1>= 0.0000000E+00 0.2249388E+04 <Us(12,6,1)>= 0.3742 -0.1004 0.0009
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.34836 kcal/mol
Standard deviation = 16.61008 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 14.34 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.2747 SD= 0.3777 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2747 SD= 0.38 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2747 kcal/mol
Solute-solvent energy contributions: 0.37420E+00 (1/r**12) -0.10037E+00 (1/r**6) 0.89376E-03 (1/r) kcal/mol
Pressure= 0.469926E+03 atm Virial sum= 0.127786E+03 kcal/mol/A Solute virial sum= -0.275019E-14 kcal/mol/A
Virial sum components= 0.322456E+02 0.407966E+02 0.547437E+02
Solute virial sum components: -0.577619E-14 0.174772E-14 0.127828E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12729E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.22494E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2000000 is 0.106254E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.281172 -2.671653 0.015861 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12668
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.629 at stepsize 0.02 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 22)
The smallest, largest and mean solvent acceptance rates= 0.29574 0.35964 0.32956
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008931 A ; 0.38938 degrees
The total displacement of the solvent system= 51.489273 A
The average solvent displacement square= 24.322433 A**2
The average total solvent displacement= 4.580392 A SD= 1.828234 A
The minimum and maximum total solvent displacements= 1.216695 10.437368 A
Average translational correlation between successive solvent moves= -0.12655
The acceptance-rate * average displacement**2= 0.000026 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004478 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11663E-04 0.11759E-04 0.14378E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10789E-04 0.11274E-04 0.13778E-04
Number of crossing to neighboring cells in the current run:
0 14369 14716 13274 48 68 13369 65 60 13596
56 45 41 0 0 34 0 0 13876 73
41 44 1 0 37 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97433 0.97250 ( -55.83 55.72 deg)
Average solvent orientational correlation between start and end= -0.02391 +/- 0.55199 ( -1.37 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4214E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7938E+00 0.7567E+00 0.7717E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1203E+06 kcal/mol
The oldest position is 1413 configurations old for solvent 37 probability of getting stuck= 0.454E+00
N=2100000 E=-.1061094E+04 <E>= -1062.46 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.27 a=0.33 m= 63 MOV R
E0,E1= 0.000000E+00 0.185354E+04 <E0>,<E1>= 0.0000000E+00 0.2222195E+04 <Us(12,6,1)>= 0.3697 -0.0991 0.0009
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.45692 kcal/mol
Standard deviation = 16.34842 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 13.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.2714 SD= 0.3765 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2714 SD= 0.38 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2714 kcal/mol
Solute-solvent energy contributions: 0.36968E+00 (1/r**12) -0.99121E-01 (1/r**6) 0.88107E-03 (1/r) kcal/mol
Pressure= 0.463385E+03 atm Virial sum= 0.128702E+03 kcal/mol/A Solute virial sum= -0.723996E-12 kcal/mol/A
Virial sum components= 0.328747E+02 0.414725E+02 0.543551E+02
Solute virial sum components: -0.632380E-13 -0.186168E-13 -0.642141E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12618E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.22222E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2100000 is 0.104976E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.120485 -2.638491 0.015635 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13280
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.626 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 59)
The smallest, largest and mean solvent acceptance rates= 0.29831 0.36103 0.32952
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008424 A ; 0.36563 degrees
The total displacement of the solvent system= 52.484028 A
The average solvent displacement square= 25.271313 A**2
The average total solvent displacement= 4.654640 A SD= 1.898853 A
The minimum and maximum total solvent displacements= 0.963656 10.482572 A
Average translational correlation between successive solvent moves= -0.12677
The acceptance-rate * average displacement**2= 0.000023 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004223 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11639E-04 0.11552E-04 0.13679E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11152E-04 0.11675E-04 0.13916E-04
Number of crossing to neighboring cells in the current run:
0 14705 15137 13799 48 68 13670 65 60 13983
56 45 41 0 0 34 0 0 14220 73
41 53 1 0 38 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98704 0.98631 ( -56.55 56.51 deg)
Average solvent orientational correlation between start and end= -0.04573 +/- 0.57583 ( -2.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4141E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7834E+00 0.7010E+00 0.7326E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1182E+06 kcal/mol
The oldest position is 1529 configurations old for solvent 98 probability of getting stuck= 0.238E+00
N=2200000 E=-.1064051E+04 <E>= -1062.45 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.27 a=0.33 m= 107 MOV A
E0,E1= 0.000000E+00 0.974279E+03 <E0>,<E1>= 0.0000000E+00 0.2218063E+04 <Us(12,6,1)>= 0.3690 -0.0987 0.0009
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.45001 kcal/mol
Standard deviation = 16.11898 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 13.51 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.2712 SD= 0.3751 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2712 SD= 0.38 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2712 kcal/mol
Solute-solvent energy contributions: 0.36896E+00 (1/r**12) -0.98685E-01 (1/r**6) 0.91008E-03 (1/r) kcal/mol
Pressure= 0.473497E+03 atm Virial sum= 0.127286E+03 kcal/mol/A Solute virial sum= -0.322894E-12 kcal/mol/A
Virial sum components= 0.316395E+02 0.416880E+02 0.539580E+02
Solute virial sum components: -0.105885E-13 -0.851733E-14 -0.303788E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12644E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.22181E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2200000 is 0.104843E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.095067 -2.626870 0.016150 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13940
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.621 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 99)
The smallest, largest and mean solvent acceptance rates= 0.29728 0.36071 0.32932
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007912 A ; 0.34557 degrees
The total displacement of the solvent system= 52.919350 A
The average solvent displacement square= 25.692270 A**2
The average total solvent displacement= 4.695891 A SD= 1.908109 A
The minimum and maximum total solvent displacements= 1.129207 10.562135 A
Average translational correlation between successive solvent moves= -0.12682
The acceptance-rate * average displacement**2= 0.000021 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003965 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11144E-04 0.10723E-04 0.11976E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11205E-04 0.12066E-04 0.13468E-04
Number of crossing to neighboring cells in the current run:
0 15177 15514 14097 49 68 13954 65 61 14198
56 45 41 0 0 34 0 0 14461 73
41 53 1 0 38 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99360 0.98974 ( -56.93 56.71 deg)
Average solvent orientational correlation between start and end= -0.05394 +/- 0.57512 ( -3.09 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4021E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7398E+00 0.6676E+00 0.6835E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1147E+06 kcal/mol
The oldest position is 2428 configurations old for solvent 54 probability of getting stuck= 0.111E-01
N=2300000 E=-.1055062E+04 <E>= -1062.47 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.26 a=0.33 m= 57 MOV R
E0,E1= 0.000000E+00 0.368443E+03 <E0>,<E1>= 0.0000000E+00 0.2148291E+04 <Us(12,6,1)>= 0.3575 -0.0969 0.0009
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.46867 kcal/mol
Standard deviation = 15.94939 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 13.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53306E+01 kcal/mol
Solute-solvent energy= 0.2615 SD= 0.3706 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2615 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2615 kcal/mol
Solute-solvent energy contributions: 0.35751E+00 (1/r**12) -0.96930E-01 (1/r**6) 0.92341E-03 (1/r) kcal/mol
Pressure= 0.500919E+03 atm Virial sum= 0.123444E+03 kcal/mol/A Solute virial sum= -0.836975E-13 kcal/mol/A
Virial sum components= 0.306756E+02 0.394133E+02 0.533547E+02
Solute virial sum components: -0.104060E-13 -0.251208E-13 -0.481707E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12213E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.21483E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2300000 is 0.101247E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.688519 -2.580169 0.016387 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 14570
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.621 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 70)
The smallest, largest and mean solvent acceptance rates= 0.29704 0.36072 0.32918
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007588 A ; 0.33142 degrees
The total displacement of the solvent system= 54.602951 A
The average solvent displacement square= 27.353048 A**2
The average total solvent displacement= 4.817019 A SD= 2.037001 A
The minimum and maximum total solvent displacements= 0.421351 10.915773 A
Average translational correlation between successive solvent moves= -0.12688
The acceptance-rate * average displacement**2= 0.000019 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003801 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11485E-04 0.11213E-04 0.13490E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11347E-04 0.12165E-04 0.13752E-04
Number of crossing to neighboring cells in the current run:
0 15543 15823 14411 49 68 14255 65 62 14381
56 45 41 0 0 34 0 0 14700 73
41 53 1 0 38 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96251 0.98415 ( -55.15 56.39 deg)
Average solvent orientational correlation between start and end= 0.00749 +/- 0.57275 ( 0.43 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3945E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7113E+00 0.6479E+00 0.7182E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1126E+06 kcal/mol
The oldest position is 3175 configurations old for solvent 70 probability of getting stuck= 0.685E-03
N=2400000 E=-.1075899E+04 <E>= -1062.71 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.25 a=0.33 m= 46 MOV R
E0,E1= 0.000000E+00 0.157882E+04 <E0>,<E1>= 0.0000000E+00 0.2094719E+04 <Us(12,6,1)>= 0.3488 -0.0963 0.0008
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.70686 kcal/mol
Standard deviation = 15.80977 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 13.00 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2533 SD= 0.3656 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2532 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2533 kcal/mol
Solute-solvent energy contributions: 0.34879E+00 (1/r**12) -0.96275E-01 (1/r**6) 0.75010E-03 (1/r) kcal/mol
Pressure= 0.508813E+03 atm Virial sum= 0.122338E+03 kcal/mol/A Solute virial sum= -0.447558E-12 kcal/mol/A
Virial sum components= 0.308266E+02 0.374150E+02 0.540960E+02
Solute virial sum components: -0.635056E-13 -0.209295E-12 -0.174758E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11831E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20947E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2400000 is 0.982980E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.379225 -2.562738 0.013311 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 15171
Number of full round-off error eliminations= 0
Number of geometry improvement trys= 0 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 22)
The smallest, largest and mean solvent acceptance rates= 0.29763 0.36098 0.32899
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007251 A ; 0.31759 degrees
The total displacement of the solvent system= 56.198154 A
The average solvent displacement square= 28.974611 A**2
The average total solvent displacement= 4.912781 A SD= 2.199816 A
The minimum and maximum total solvent displacements= 0.532074 11.445642 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000017 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003631 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11969E-04 0.12874E-04 0.13831E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11630E-04 0.12895E-04 0.13736E-04
Number of crossing to neighboring cells in the current run:
0 15883 16138 14833 49 68 14688 65 62 14710
56 45 41 0 0 34 0 0 15133 73
41 53 1 0 38 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99984 0.99621 ( -57.29 57.08 deg)
Average solvent orientational correlation between start and end= 0.01671 +/- 0.59417 ( 0.96 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3735E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6712E+00 0.6274E+00 0.6734E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1066E+06 kcal/mol
The oldest position is 1417 configurations old for solvent 84 probability of getting stuck= 0.336E+00
N=2500000 E=-.1068990E+04 <E>= -1062.97 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.26 a=0.33 m= 100 MOV A
E0,E1= 0.000000E+00 0.169528E+04 <E0>,<E1>= 0.0000000E+00 0.2124358E+04 <Us(12,6,1)>= 0.3536 -0.0967 0.0006
Accumulators are refreshed at Nmc= 2500000 Energy changes: total=-0.992E-02 solute-solvent= 0.510E-08 solvent-solvent=-0.989E-02
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.97321 kcal/mol
Standard deviation = 15.67960 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.78 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2575 SD= 0.3696 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2575 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2575 kcal/mol
Solute-solvent energy contributions: 0.35362E+00 (1/r**12) -0.96700E-01 (1/r**6) 0.56752E-03 (1/r) kcal/mol
Pressure= 0.542672E+03 atm Virial sum= 0.117594E+03 kcal/mol/A Solute virial sum= -0.461597E-12 kcal/mol/A
Virial sum components= 0.292616E+02 0.355217E+02 0.528106E+02
Solute virial sum components: -0.787174E-13 -0.168346E-12 -0.214533E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12097E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.21244E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2500000 is 0.998676E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.550722 -2.574035 0.010071 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 15791
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.619 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 44)
The smallest, largest and mean solvent acceptance rates= 0.29615 0.35964 0.32876
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006933 A ; 0.30223 degrees
The total displacement of the solvent system= 56.306309 A
The average solvent displacement square= 29.086243 A**2
The average total solvent displacement= 4.948336 A SD= 2.144810 A
The minimum and maximum total solvent displacements= 0.693516 11.449428 A
Average translational correlation between successive solvent moves= -0.12705
The acceptance-rate * average displacement**2= 0.000016 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003470 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11331E-04 0.11969E-04 0.12571E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11584E-04 0.12627E-04 0.12810E-04
Number of crossing to neighboring cells in the current run:
0 16300 16529 15178 55 71 15075 68 69 15042
56 45 42 0 0 38 0 0 15511 73
41 57 1 0 42 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95534 0.96265 ( -54.74 55.16 deg)
Average solvent orientational correlation between start and end= 0.02036 +/- 0.56489 ( 1.17 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3647E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6476E+00 0.6425E+00 0.6431E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1041E+06 kcal/mol
The oldest position is 2251 configurations old for solvent 2 probability of getting stuck= 0.249E-01
N=2600000 E=-.1092745E+04 <E>= -1063.44 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.25 a=0.33 m= 78 MOV R
E0,E1= 0.000000E+00 0.352566E+03 <E0>,<E1>= 0.0000000E+00 0.2065031E+04 <Us(12,6,1)>= 0.3439 -0.0953 0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.44109 kcal/mol
Standard deviation = 15.74060 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.88 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2492 SD= 0.3652 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2492 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2492 kcal/mol
Solute-solvent energy contributions: 0.34389E+00 (1/r**12) -0.95262E-01 (1/r**6) 0.59483E-03 (1/r) kcal/mol
Pressure= 0.552613E+03 atm Virial sum= 0.116201E+03 kcal/mol/A Solute virial sum= -0.725930E-13 kcal/mol/A
Virial sum components= 0.298803E+02 0.362947E+02 0.500261E+02
Solute virial sum components: -0.128267E-13 -0.292207E-13 -0.305457E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11715E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20650E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2600000 is 0.968004E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.205245 -2.535761 0.010556 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 16434
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.619 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 84 c= -2.2 6.8 -1.9 Eb= -20.473 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 84)
The smallest, largest and mean solvent acceptance rates= 0.29765 0.35716 0.32857
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006677 A ; 0.29325 degrees
The total displacement of the solvent system= 57.725384 A
The average solvent displacement square= 30.570824 A**2
The average total solvent displacement= 5.078881 A SD= 2.185358 A
The minimum and maximum total solvent displacements= 0.941641 12.339772 A
Average translational correlation between successive solvent moves= -0.12717
The acceptance-rate * average displacement**2= 0.000015 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003341 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11526E-04 0.12013E-04 0.12502E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11602E-04 0.12545E-04 0.11944E-04
Number of crossing to neighboring cells in the current run:
0 16715 16940 15467 64 81 15439 71 71 15352
56 45 42 0 0 40 0 0 15933 74
41 57 1 0 43 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98041 0.98994 ( -56.17 56.72 deg)
Average solvent orientational correlation between start and end= 0.03091 +/- 0.55806 ( 1.77 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3456E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6281E+00 0.5976E+00 0.6217E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9862E+05 kcal/mol
The oldest position is 3136 configurations old for solvent 84 probability of getting stuck= 0.105E-02
N=2700000 E=-.1069725E+04 <E>= -1063.63 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.24 a=0.33 m= 22 MOV R
E0,E1= 0.000000E+00 0.831889E+03 <E0>,<E1>= 0.0000000E+00 0.2031643E+04 <Us(12,6,1)>= 0.3384 -0.0946 0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.62993 kcal/mol
Standard deviation = 15.82590 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 13.02 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2445 SD= 0.3616 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2444 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2445 kcal/mol
Solute-solvent energy contributions: 0.33843E+00 (1/r**12) -0.94629E-01 (1/r**6) 0.66514E-03 (1/r) kcal/mol
Pressure= 0.551528E+03 atm Virial sum= 0.116353E+03 kcal/mol/A Solute virial sum= -0.172351E-12 kcal/mol/A
Virial sum components= 0.313212E+02 0.367300E+02 0.483018E+02
Solute virial sum components: 0.560231E-14 -0.892301E-13 -0.887235E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11577E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20316E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2700000 is 0.950438E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.011503 -2.518924 0.011803 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 17043
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.625 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 13)
The smallest, largest and mean solvent acceptance rates= 0.29674 0.35647 0.32854
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006543 A ; 0.28464 degrees
The total displacement of the solvent system= 57.794785 A
The average solvent displacement square= 30.644377 A**2
The average total solvent displacement= 5.057109 A SD= 2.251671 A
The minimum and maximum total solvent displacements= 0.995974 12.475992 A
Average translational correlation between successive solvent moves= -0.12719
The acceptance-rate * average displacement**2= 0.000014 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003273 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10471E-04 0.11207E-04 0.11195E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11486E-04 0.12157E-04 0.11210E-04
Number of crossing to neighboring cells in the current run:
0 16992 17211 15823 66 81 15843 71 71 15737
56 45 48 0 0 45 0 0 16288 74
41 60 1 0 46 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99443 0.99409 ( -56.98 56.96 deg)
Average solvent orientational correlation between start and end= 0.06288 +/- 0.53684 ( 3.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3237E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5465E+00 0.5934E+00 0.5993E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9237E+05 kcal/mol
The oldest position is 2267 configurations old for solvent 73 probability of getting stuck= 0.251E-01
N=2800000 E=-.1058291E+04 <E>= -1063.53 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.24 a=0.33 m= 35 MOV R
E0,E1= 0.000000E+00 0.752788E+03 <E0>,<E1>= 0.0000000E+00 0.1975488E+04 <Us(12,6,1)>= 0.3292 -0.0932 0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.53350 kcal/mol
Standard deviation = 15.70262 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.82 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2368 SD= 0.3578 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2367 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2368 kcal/mol
Solute-solvent energy contributions: 0.32921E+00 (1/r**12) -0.93168E-01 (1/r**6) 0.72412E-03 (1/r) kcal/mol
Pressure= 0.536021E+03 atm Virial sum= 0.118526E+03 kcal/mol/A Solute virial sum= -0.137937E-12 kcal/mol/A
Virial sum components= 0.332377E+02 0.371430E+02 0.481449E+02
Solute virial sum components: 0.305340E-14 -0.112168E-12 -0.288231E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11231E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19755E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2800000 is 0.921691E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.684086 -2.480024 0.012850 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 17691
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.624 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 2)
The smallest, largest and mean solvent acceptance rates= 0.29810 0.35444 0.32866
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006379 A ; 0.27873 degrees
The total displacement of the solvent system= 58.122627 A
The average solvent displacement square= 30.993027 A**2
The average total solvent displacement= 5.101673 A SD= 2.228443 A
The minimum and maximum total solvent displacements= 1.292422 12.620648 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000013 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003192 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10104E-04 0.10927E-04 0.96264E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11254E-04 0.11688E-04 0.97290E-05
Number of crossing to neighboring cells in the current run:
0 17179 17390 16042 66 81 16126 71 71 16232
56 45 48 0 0 48 0 0 16869 74
41 63 1 0 47 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94563 0.97843 ( -54.18 56.06 deg)
Average solvent orientational correlation between start and end= 0.03491 +/- 0.58590 ( 2.00 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3026E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5246E+00 0.5473E+00 0.5673E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8636E+05 kcal/mol
The oldest position is 1982 configurations old for solvent 51 probability of getting stuck= 0.546E-01
N=2900000 E=-.1077005E+04 <E>= -1063.75 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.23 a=0.33 m= 20 MOV R
E0,E1= 0.000000E+00 0.706976E+03 <E0>,<E1>= 0.0000000E+00 0.1961058E+04 <Us(12,6,1)>= 0.3268 -0.0927 0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.75319 kcal/mol
Standard deviation = 15.60530 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.66 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2347 SD= 0.3537 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2346 SD= 0.35 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2347 kcal/mol
Solute-solvent energy contributions: 0.32682E+00 (1/r**12) -0.92679E-01 (1/r**6) 0.52101E-03 (1/r) kcal/mol
Pressure= 0.523818E+03 atm Virial sum= 0.120235E+03 kcal/mol/A Solute virial sum= -0.156583E-12 kcal/mol/A
Virial sum components= 0.328974E+02 0.388023E+02 0.485356E+02
Solute virial sum components: -0.919753E-13 -0.503275E-13 -0.142807E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11108E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19611E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 2900000 is 0.914184E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.599589 -2.466999 0.009246 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 18295
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 71 c= 1.6 1.0 -3.9 Eb= -20.769 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 71)
The smallest, largest and mean solvent acceptance rates= 0.29879 0.35387 0.32854
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006019 A ; 0.26258 degrees
The total displacement of the solvent system= 58.182671 A
The average solvent displacement square= 31.057093 A**2
The average total solvent displacement= 5.072773 A SD= 2.307394 A
The minimum and maximum total solvent displacements= 0.625925 13.314188 A
Average translational correlation between successive solvent moves= -0.12703
The acceptance-rate * average displacement**2= 0.000012 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003012 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.96305E-05 0.10241E-04 0.74830E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10944E-04 0.11097E-04 0.81933E-05
Number of crossing to neighboring cells in the current run:
0 17624 17662 16230 66 82 16359 73 71 16682
60 45 48 0 0 48 0 0 17285 74
45 63 1 0 47 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98924 0.95180 ( -56.68 54.53 deg)
Average solvent orientational correlation between start and end= -0.02314 +/- 0.56547 ( -1.33 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2998E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5433E+00 0.5184E+00 0.5470E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8554E+05 kcal/mol
The oldest position is 2931 configurations old for solvent 96 probability of getting stuck= 0.232E-02
N=3000000 E=-.1062237E+04 <E>= -1063.88 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.23 a=0.33 m= 85 MOV R
E0,E1= 0.000000E+00 0.160037E+04 <E0>,<E1>= 0.0000000E+00 0.1948523E+04 <Us(12,6,1)>= 0.3248 -0.0927 0.0003
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.87758 kcal/mol
Standard deviation = 15.50071 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.49 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2324 SD= 0.3500 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2324 SD= 0.35 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2324 kcal/mol
Solute-solvent energy contributions: 0.32481E+00 (1/r**12) -0.92732E-01 (1/r**6) 0.32356E-03 (1/r) kcal/mol
Pressure= 0.523030E+03 atm Virial sum= 0.120346E+03 kcal/mol/A Solute virial sum= -0.301906E-12 kcal/mol/A
Virial sum components= 0.339476E+02 0.395661E+02 0.468321E+02
Solute virial sum components: -0.657783E-13 -0.770182E-13 -0.159109E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11014E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19485E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3000000 is 0.906543E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.528121 -2.468430 0.005742 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 18918
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.625 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 78)
The smallest, largest and mean solvent acceptance rates= 0.29907 0.35372 0.32861
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005931 A ; 0.25704 degrees
The total displacement of the solvent system= 59.318470 A
The average solvent displacement square= 32.281475 A**2
The average total solvent displacement= 5.205282 A SD= 2.277393 A
The minimum and maximum total solvent displacements= 1.461544 12.939722 A
Average translational correlation between successive solvent moves= -0.12683
The acceptance-rate * average displacement**2= 0.000012 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002969 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98589E-05 0.99815E-05 0.79590E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10802E-04 0.10471E-04 0.79109E-05
Number of crossing to neighboring cells in the current run:
0 17910 17884 16459 69 84 16593 77 71 17023
60 45 48 0 0 48 0 0 17653 74
45 63 1 0 47 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99160 0.99974 ( -56.81 57.28 deg)
Average solvent orientational correlation between start and end= 0.04889 +/- 0.58944 ( 2.80 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2890E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5306E+00 0.5103E+00 0.5269E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8246E+05 kcal/mol
The oldest position is 2948 configurations old for solvent 78 probability of getting stuck= 0.156E-02
N=3100000 E=-.1063608E+04 <E>= -1063.90 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.23 a=0.33 m= 45 MOV A
E0,E1= 0.000000E+00 0.693180E+03 <E0>,<E1>= 0.0000000E+00 0.1956759E+04 <Us(12,6,1)>= 0.3262 -0.0935 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.89592 kcal/mol
Standard deviation = 15.42550 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.37 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2328 SD= 0.3484 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2328 SD= 0.35 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2328 kcal/mol
Solute-solvent energy contributions: 0.32623E+00 (1/r**12) -0.93483E-01 (1/r**6) 0.63562E-04 (1/r) kcal/mol
Pressure= 0.517214E+03 atm Virial sum= 0.121161E+03 kcal/mol/A Solute virial sum= -0.156503E-12 kcal/mol/A
Virial sum components= 0.347760E+02 0.404145E+02 0.459701E+02
Solute virial sum components: -0.126232E-12 -0.202640E-13 -0.100074E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10999E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19568E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3100000 is 0.909112E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.578400 -2.488405 0.001128 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 19547
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.626 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 75)
The smallest, largest and mean solvent acceptance rates= 0.29856 0.35386 0.32862
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005687 A ; 0.24896 degrees
The total displacement of the solvent system= 62.292198 A
The average solvent displacement square= 35.599247 A**2
The average total solvent displacement= 5.455510 A SD= 2.415918 A
The minimum and maximum total solvent displacements= 0.408606 13.526969 A
Average translational correlation between successive solvent moves= -0.12672
The acceptance-rate * average displacement**2= 0.000011 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002847 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10969E-04 0.11431E-04 0.10328E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10881E-04 0.10640E-04 0.86094E-05
Number of crossing to neighboring cells in the current run:
0 18228 18183 16775 70 84 16865 77 71 17337
60 45 48 0 0 48 0 0 17933 74
45 63 1 0 47 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93080 0.99255 ( -53.33 56.87 deg)
Average solvent orientational correlation between start and end= 0.00756 +/- 0.59100 ( 0.43 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2838E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5096E+00 0.4922E+00 0.4934E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8099E+05 kcal/mol
The oldest position is 1221 configurations old for solvent 56 probability of getting stuck= 0.601E+00
N=3200000 E=-.1038920E+04 <E>= -1063.55 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.24 a=0.33 m= 98 MOV A
E0,E1= 0.000000E+00 0.140535E+04 <E0>,<E1>= 0.0000000E+00 0.1977906E+04 <Us(12,6,1)>= 0.3297 -0.0939 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.55371 kcal/mol
Standard deviation = 15.46459 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.43 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2359 SD= 0.3483 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2359 SD= 0.35 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2359 kcal/mol
Solute-solvent energy contributions: 0.32968E+00 (1/r**12) -0.93869E-01 (1/r**6) 0.89487E-04 (1/r) kcal/mol
Pressure= 0.491218E+03 atm Virial sum= 0.124803E+03 kcal/mol/A Solute virial sum= -0.302086E-12 kcal/mol/A
Virial sum components= 0.354834E+02 0.416635E+02 0.476559E+02
Solute virial sum components: -0.120121E-12 -0.109907E-12 -0.720582E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11095E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19779E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3200000 is 0.920392E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.701022 -2.498686 0.001588 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 20236
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.626 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.29896 0.35463 0.32889
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005665 A ; 0.24705 degrees
The total displacement of the solvent system= 62.842789 A
The average solvent displacement square= 36.231339 A**2
The average total solvent displacement= 5.541442 A SD= 2.350268 A
The minimum and maximum total solvent displacements= 1.370257 12.093895 A
Average translational correlation between successive solvent moves= -0.12666
The acceptance-rate * average displacement**2= 0.000011 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002837 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10758E-04 0.11451E-04 0.10539E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10892E-04 0.10558E-04 0.90877E-05
Number of crossing to neighboring cells in the current run:
0 18684 18590 17199 70 84 17248 77 71 17805
60 45 49 0 0 50 0 0 18359 74
45 64 1 0 47 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99906 0.99851 ( -57.24 57.21 deg)
Average solvent orientational correlation between start and end= 0.03705 +/- 0.58356 ( 2.12 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2573E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4736E+00 0.4617E+00 0.4944E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7341E+05 kcal/mol
The oldest position is 1982 configurations old for solvent 37 probability of getting stuck= 0.543E-01
N=3300000 E=-.1029427E+04 <E>= -1063.09 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.23 a=0.33 m= 3 MOV R
E0,E1= 0.000000E+00 0.242660E+03 <E0>,<E1>= 0.0000000E+00 0.1932383E+04 <Us(12,6,1)>= 0.3222 -0.0926 0.0002
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.08636 kcal/mol
Standard deviation = 15.57815 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.62 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53307E+01 kcal/mol
Solute-solvent energy= 0.2297 SD= 0.3451 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2297 SD= 0.35 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2297 kcal/mol
Solute-solvent energy contributions: 0.32220E+00 (1/r**12) -0.92650E-01 (1/r**6) 0.17919E-03 (1/r) kcal/mol
Pressure= 0.482273E+03 atm Virial sum= 0.126056E+03 kcal/mol/A Solute virial sum= -0.320560E-13 kcal/mol/A
Virial sum components= 0.354206E+02 0.430307E+02 0.476048E+02
Solute virial sum components: -0.136109E-13 -0.544051E-14 -0.130046E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10805E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19324E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3300000 is 0.897238E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.435435 -2.466238 0.003180 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 20930
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.627 at stepsize 0.02 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 62)
The smallest, largest and mean solvent acceptance rates= 0.29802 0.35340 0.32915
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005533 A ; 0.24202 degrees
The total displacement of the solvent system= 62.245251 A
The average solvent displacement square= 35.545609 A**2
The average total solvent displacement= 5.482090 A SD= 2.343564 A
The minimum and maximum total solvent displacements= 1.074110 12.849964 A
Average translational correlation between successive solvent moves= -0.12661
The acceptance-rate * average displacement**2= 0.000010 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002772 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98400E-05 0.10374E-04 0.89576E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10752E-04 0.10298E-04 0.88268E-05
Number of crossing to neighboring cells in the current run:
0 19153 18999 17469 70 84 17463 77 71 18244
60 45 49 0 0 52 0 0 18807 74
45 65 1 0 49 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.91198 0.96991 ( -52.25 55.57 deg)
Average solvent orientational correlation between start and end= 0.02635 +/- 0.54602 ( 1.51 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2547E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4675E+00 0.4658E+00 0.4794E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7269E+05 kcal/mol
The oldest position is 1542 configurations old for solvent 62 probability of getting stuck= 0.239E+00
N=3400000 E=-.1057893E+04 <E>= -1063.19 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.23 a=0.33 m= 51 MOV A
E0,E1= 0.000000E+00 0.296830E+03 <E0>,<E1>= 0.0000000E+00 0.1912578E+04 <Us(12,6,1)>= 0.3189 -0.0921 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.18588 kcal/mol
Standard deviation = 15.49623 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.49 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2270 SD= 0.3413 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2269 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2269 kcal/mol
Solute-solvent energy contributions: 0.31895E+00 (1/r**12) -0.92129E-01 (1/r**6) 0.13918E-03 (1/r) kcal/mol
Pressure= 0.506384E+03 atm Virial sum= 0.122678E+03 kcal/mol/A Solute virial sum= -0.370518E-13 kcal/mol/A
Virial sum components= 0.341113E+02 0.433136E+02 0.452530E+02
Solute virial sum components: -0.100973E-13 -0.465513E-14 -0.222993E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10661E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19126E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3400000 is 0.887007E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.319963 -2.452359 0.002470 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 21569
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.624 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 38)
The smallest, largest and mean solvent acceptance rates= 0.29897 0.35301 0.32897
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005094 A ; 0.22263 degrees
The total displacement of the solvent system= 63.148853 A
The average solvent displacement square= 36.585117 A**2
The average total solvent displacement= 5.575969 A SD= 2.343862 A
The minimum and maximum total solvent displacements= 0.743416 12.029345 A
Average translational correlation between successive solvent moves= -0.12660
The acceptance-rate * average displacement**2= 0.000009 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002552 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98642E-05 0.10327E-04 0.83928E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10604E-04 0.98370E-05 0.84206E-05
Number of crossing to neighboring cells in the current run:
0 19547 19399 17740 70 84 17658 77 71 18559
60 45 53 0 0 56 0 0 19170 74
45 69 1 0 55 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99412 0.97587 ( -56.96 55.91 deg)
Average solvent orientational correlation between start and end= 0.03624 +/- 0.57237 ( 2.08 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2682E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4683E+00 0.4865E+00 0.4692E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7652E+05 kcal/mol
The oldest position is 1701 configurations old for solvent 38 probability of getting stuck= 0.168E+00
N=3500000 E=-.1034547E+04 <E>= -1063.42 Emn= -1124.2 (1014K) Emx= -1003.8 (1374K) Us= 0.23 a=0.33 m= 70 MOV R
E0,E1= 0.000000E+00 0.702925E+03 <E0>,<E1>= 0.0000000E+00 0.1906369E+04 <Us(12,6,1)>= 0.3179 -0.0920 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.42197 kcal/mol
Standard deviation = 15.47348 Range= 120.443 kcal/mol
Constant volume excess heat capacity= 12.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2260 SD= 0.3408 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2260 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2260 kcal/mol
Solute-solvent energy contributions: 0.31794E+00 (1/r**12) -0.92045E-01 (1/r**6) 0.84698E-04 (1/r) kcal/mol
Pressure= 0.518919E+03 atm Virial sum= 0.120922E+03 kcal/mol/A Solute virial sum= -0.968459E-13 kcal/mol/A
Virial sum components= 0.346304E+02 0.423070E+02 0.439844E+02
Solute virial sum components: -0.194216E-13 -0.185784E-13 -0.588459E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10638E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19064E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3500000 is 0.883547E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.284100 -2.450133 0.001503 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22182
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 105)
The smallest, largest and mean solvent acceptance rates= 0.29900 0.35119 0.32881
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004944 A ; 0.21659 degrees
The total displacement of the solvent system= 64.972328 A
The average solvent displacement square= 38.728474 A**2
The average total solvent displacement= 5.740451 A SD= 2.403268 A
The minimum and maximum total solvent displacements= 0.598599 12.827008 A
Average translational correlation between successive solvent moves= -0.12667
The acceptance-rate * average displacement**2= 0.000008 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002476 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10346E-04 0.10944E-04 0.88671E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10588E-04 0.98963E-05 0.88316E-05
Number of crossing to neighboring cells in the current run:
0 19926 19733 17969 70 84 17881 77 71 18986
60 45 53 0 0 56 0 0 19624 76
45 69 1 0 55 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98761 0.96290 ( -56.59 55.17 deg)
Average solvent orientational correlation between start and end= 0.00170 +/- 0.58575 ( 0.10 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2568E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4714E+00 0.4509E+00 0.4418E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7328E+05 kcal/mol
The oldest position is 2379 configurations old for solvent 105 probability of getting stuck= 0.168E-01
N=3600000 E=-.1053650E+04 <E>= -1063.12 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 47 MOV R
E0,E1= 0.000000E+00 0.279637E+02 <E0>,<E1>= 0.0000000E+00 0.1874015E+04 <Us(12,6,1)>= 0.3126 -0.0914 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.12012 kcal/mol
Standard deviation = 15.49350 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.48 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2214 SD= 0.3378 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2214 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2214 kcal/mol
Solute-solvent energy contributions: 0.31264E+00 (1/r**12) -0.91351E-01 (1/r**6) 0.14540E-03 (1/r) kcal/mol
Pressure= 0.516016E+03 atm Virial sum= 0.121328E+03 kcal/mol/A Solute virial sum= 0.485700E-14 kcal/mol/A
Virial sum components= 0.350294E+02 0.410484E+02 0.452506E+02
Solute virial sum components: 0.213725E-14 0.215419E-14 0.565557E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10427E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18740E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3600000 is 0.866695E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.096040 -2.431666 0.002580 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22805
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.623 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.30077 0.35047 0.32895
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004982 A ; 0.21748 degrees
The total displacement of the solvent system= 64.837242 A
The average solvent displacement square= 38.567596 A**2
The average total solvent displacement= 5.776383 A SD= 2.280569 A
The minimum and maximum total solvent displacements= 1.500120 12.358106 A
Average translational correlation between successive solvent moves= -0.12670
The acceptance-rate * average displacement**2= 0.000008 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002495 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10434E-04 0.99993E-05 0.79942E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10506E-04 0.94848E-05 0.87664E-05
Number of crossing to neighboring cells in the current run:
0 20175 19974 18357 70 84 18209 77 71 19420
60 45 53 0 0 57 0 0 19984 76
45 69 1 0 56 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98480 0.96779 ( -56.42 55.45 deg)
Average solvent orientational correlation between start and end= -0.01451 +/- 0.56168 ( -0.83 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2442E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4449E+00 0.4238E+00 0.4308E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6967E+05 kcal/mol
The oldest position is 1477 configurations old for solvent 51 probability of getting stuck= 0.336E+00
N=3700000 E=-.1055055E+04 <E>= -1062.94 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 64 MOV R
E0,E1= 0.000000E+00 0.148702E+04 <E0>,<E1>= 0.0000000E+00 0.1838444E+04 <Us(12,6,1)>= 0.3068 -0.0903 0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.93750 kcal/mol
Standard deviation = 15.46969 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.44 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2166 SD= 0.3356 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2166 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2166 kcal/mol
Solute-solvent energy contributions: 0.30678E+00 (1/r**12) -0.90317E-01 (1/r**6) 0.13208E-03 (1/r) kcal/mol
Pressure= 0.501595E+03 atm Virial sum= 0.123349E+03 kcal/mol/A Solute virial sum= -0.177025E-12 kcal/mol/A
Virial sum components= 0.355772E+02 0.411537E+02 0.466179E+02
Solute virial sum components: -0.947790E-14 -0.158678E-12 -0.886999E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10195E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18384E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3700000 is 0.848644E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 10.888225 -2.404124 0.002344 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23480
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.623 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.30181 0.35266 0.32920
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004911 A ; 0.21518 degrees
The total displacement of the solvent system= 66.182968 A
The average solvent displacement square= 40.185188 A**2
The average total solvent displacement= 5.876024 A SD= 2.378556 A
The minimum and maximum total solvent displacements= 0.847751 11.923605 A
Average translational correlation between successive solvent moves= -0.12666
The acceptance-rate * average displacement**2= 0.000008 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002461 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10664E-04 0.10324E-04 0.92491E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10453E-04 0.95066E-05 0.92647E-05
Number of crossing to neighboring cells in the current run:
0 20395 20172 18618 70 84 18442 77 71 19664
60 46 53 0 0 57 0 0 20220 76
45 69 1 0 56 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95758 0.97441 ( -54.87 55.83 deg)
Average solvent orientational correlation between start and end= -0.00279 +/- 0.55958 ( -0.16 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2267E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4125E+00 0.4200E+00 0.4126E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6469E+05 kcal/mol
The oldest position is 1958 configurations old for solvent 52 probability of getting stuck= 0.792E-01
N=3800000 E=-.1038199E+04 <E>= -1062.91 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.23 a=0.33 m= 66 MOV R
E0,E1= 0.000000E+00 0.112827E+04 <E0>,<E1>= 0.0000000E+00 0.1907026E+04 <Us(12,6,1)>= 0.3180 -0.0916 -0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.90535 kcal/mol
Standard deviation = 15.37182 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2263 SD= 0.3450 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2263 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2263 kcal/mol
Solute-solvent energy contributions: 0.31799E+00 (1/r**12) -0.91554E-01 (1/r**6) -0.12411E-03 (1/r) kcal/mol
Pressure= 0.505744E+03 atm Virial sum= 0.122768E+03 kcal/mol/A Solute virial sum= -0.127276E-12 kcal/mol/A
Virial sum components= 0.353577E+02 0.409323E+02 0.464776E+02
Solute virial sum components: -0.612109E-13 -0.573966E-13 -0.866812E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10648E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19070E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3800000 is 0.884672E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.285996 -2.437072 -0.002202 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 24137
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.623 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.30432 0.35124 0.32921
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004658 A ; 0.20406 degrees
The total displacement of the solvent system= 67.498055 A
The average solvent displacement square= 41.798054 A**2
The average total solvent displacement= 5.967159 A SD= 2.488186 A
The minimum and maximum total solvent displacements= 0.844811 12.300385 A
Average translational correlation between successive solvent moves= -0.12682
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002334 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10874E-04 0.10247E-04 0.93560E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10455E-04 0.93933E-05 0.97217E-05
Number of crossing to neighboring cells in the current run:
0 20801 20593 18963 71 85 18814 79 72 19957
60 47 56 0 0 61 0 0 20476 78
46 74 1 0 58 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94696 0.99620 ( -54.26 57.08 deg)
Average solvent orientational correlation between start and end= 0.04712 +/- 0.55106 ( 2.70 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2312E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4128E+00 0.4114E+00 0.4122E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6597E+05 kcal/mol
The oldest position is 1803 configurations old for solvent 19 probability of getting stuck= 0.116E+00
N=3900000 E=-.1048994E+04 <E>= -1062.71 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 100 MOV R
E0,E1= 0.000000E+00 0.827999E+03 <E0>,<E1>= 0.0000000E+00 0.1882094E+04 <Us(12,6,1)>= 0.3139 -0.0907 -0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.71086 kcal/mol
Standard deviation = 15.39751 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.33 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2230 SD= 0.3432 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2230 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2230 kcal/mol
Solute-solvent energy contributions: 0.31387E+00 (1/r**12) -0.90726E-01 (1/r**6) -0.10507E-03 (1/r) kcal/mol
Pressure= 0.495947E+03 atm Virial sum= 0.124140E+03 kcal/mol/A Solute virial sum= -0.844225E-13 kcal/mol/A
Virial sum components= 0.354348E+02 0.414691E+02 0.472363E+02
Solute virial sum components: 0.886403E-16 -0.570501E-14 -0.788062E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10505E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18821E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 3900000 is 0.872303E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.139908 -2.415017 -0.001865 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 24801
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.624 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.30483 0.35125 0.32936
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004622 A ; 0.20222 degrees
The total displacement of the solvent system= 68.018700 A
The average solvent displacement square= 42.445354 A**2
The average total solvent displacement= 6.002976 A SD= 2.531725 A
The minimum and maximum total solvent displacements= 1.257580 12.573113 A
Average translational correlation between successive solvent moves= -0.12677
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002316 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10574E-04 0.10058E-04 0.91343E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10335E-04 0.94572E-05 0.98214E-05
Number of crossing to neighboring cells in the current run:
0 21196 21077 19233 74 87 19026 80 77 20093
60 51 58 0 0 62 0 0 20671 78
47 74 1 0 58 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99069 0.99846 ( -56.76 57.21 deg)
Average solvent orientational correlation between start and end= 0.02057 +/- 0.58113 ( 1.18 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2158E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3790E+00 0.3877E+00 0.3898E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6159E+05 kcal/mol
The oldest position is 1767 configurations old for solvent 94 probability of getting stuck= 0.115E+00
N=4000000 E=-.1043331E+04 <E>= -1062.64 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 3 MOV R
E0,E1= 0.000000E+00 0.256337E+04 <E0>,<E1>= 0.0000000E+00 0.1888237E+04 <Us(12,6,1)>= 0.3149 -0.0908 -0.0000
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.63635 kcal/mol
Standard deviation = 15.35729 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.26 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2241 SD= 0.3430 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2241 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2241 kcal/mol
Solute-solvent energy contributions: 0.31487E+00 (1/r**12) -0.90765E-01 (1/r**6) -0.24529E-04 (1/r) kcal/mol
Pressure= 0.491882E+03 atm Virial sum= 0.124710E+03 kcal/mol/A Solute virial sum= -0.319067E-12 kcal/mol/A
Virial sum components= 0.353088E+02 0.415203E+02 0.478806E+02
Solute virial sum components: -0.601680E-13 -0.119053E-12 -0.139846E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10510E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18882E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4000000 is 0.875870E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.175206 -2.416075 -0.000435 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 25456
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.623 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.30346 0.35072 0.32938
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004434 A ; 0.19300 degrees
The total displacement of the solvent system= 69.574692 A
The average solvent displacement square= 44.409519 A**2
The average total solvent displacement= 6.140300 A SD= 2.589640 A
The minimum and maximum total solvent displacements= 1.318288 12.193598 A
Average translational correlation between successive solvent moves= -0.12678
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002222 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10909E-04 0.10044E-04 0.10589E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10386E-04 0.95281E-05 0.10556E-04
Number of crossing to neighboring cells in the current run:
0 21622 21567 19552 74 88 19429 80 77 20409
60 51 58 0 0 64 0 0 20975 78
47 75 1 0 59 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96623 0.99350 ( -55.36 56.92 deg)
Average solvent orientational correlation between start and end= 0.02730 +/- 0.54985 ( 1.56 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2172E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3986E+00 0.3849E+00 0.3936E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6198E+05 kcal/mol
The oldest position is 2030 configurations old for solvent 52 probability of getting stuck= 0.535E-01
N=4100000 E=-.1057632E+04 <E>= -1062.59 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.23 a=0.33 m= 84 MOV R
E0,E1= 0.000000E+00 0.379082E+04 <E0>,<E1>= 0.0000000E+00 0.1909156E+04 <Us(12,6,1)>= 0.3183 -0.0911 0.0000
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.59001 kcal/mol
Standard deviation = 15.34353 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2272 SD= 0.3424 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2271 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2271 kcal/mol
Solute-solvent energy contributions: 0.31828E+00 (1/r**12) -0.91134E-01 (1/r**6) 0.30526E-05 (1/r) kcal/mol
Pressure= 0.501510E+03 atm Virial sum= 0.123361E+03 kcal/mol/A Solute virial sum= -0.493932E-12 kcal/mol/A
Virial sum components= 0.347534E+02 0.407983E+02 0.478092E+02
Solute virial sum components: -0.173350E-12 -0.217439E-12 -0.103142E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10661E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19092E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4100000 is 0.887063E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.296453 -2.425874 0.000054 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 26087
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 35)
The smallest, largest and mean solvent acceptance rates= 0.30227 0.35163 0.32930
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004271 A ; 0.18699 degrees
The total displacement of the solvent system= 70.522324 A
The average solvent displacement square= 45.627510 A**2
The average total solvent displacement= 6.246377 A SD= 2.571048 A
The minimum and maximum total solvent displacements= 1.438960 12.549353 A
Average translational correlation between successive solvent moves= -0.12688
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002140 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10955E-04 0.10145E-04 0.11257E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10440E-04 0.97072E-05 0.11054E-04
Number of crossing to neighboring cells in the current run:
0 22063 21983 20127 74 88 20008 80 77 20740
60 51 58 0 0 64 0 0 21232 78
47 75 1 0 59 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99872 0.94680 ( -57.22 54.25 deg)
Average solvent orientational correlation between start and end= 0.04118 +/- 0.53888 ( 2.36 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2164E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3839E+00 0.3738E+00 0.3877E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6176E+05 kcal/mol
The oldest position is 2828 configurations old for solvent 35 probability of getting stuck= 0.336E-02
N=4200000 E=-.1055416E+04 <E>= -1062.68 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 90 MOV A
E0,E1= 0.000000E+00 0.109376E+03 <E0>,<E1>= 0.0000000E+00 0.1889145E+04 <Us(12,6,1)>= 0.3150 -0.0907 -0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.67681 kcal/mol
Standard deviation = 15.30327 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.18 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2243 SD= 0.3400 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2242 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2243 kcal/mol
Solute-solvent energy contributions: 0.31500E+00 (1/r**12) -0.90664E-01 (1/r**6) -0.63904E-04 (1/r) kcal/mol
Pressure= 0.500330E+03 atm Virial sum= 0.123526E+03 kcal/mol/A Solute virial sum= -0.434311E-14 kcal/mol/A
Virial sum components= 0.356347E+02 0.398852E+02 0.480062E+02
Solute virial sum components: -0.360119E-14 -0.175151E-14 0.100959E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10517E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18891E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4200000 is 0.876551E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.180019 -2.413379 -0.001134 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 26718
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.620 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 30)
The smallest, largest and mean solvent acceptance rates= 0.30308 0.35321 0.32925
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004185 A ; 0.18198 degrees
The total displacement of the solvent system= 71.604416 A
The average solvent displacement square= 47.038467 A**2
The average total solvent displacement= 6.311937 A SD= 2.682893 A
The minimum and maximum total solvent displacements= 0.942406 12.757332 A
Average translational correlation between successive solvent moves= -0.12697
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002097 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11194E-04 0.10365E-04 0.11461E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10455E-04 0.99517E-05 0.11276E-04
Number of crossing to neighboring cells in the current run:
0 22275 22233 20466 74 88 20445 80 77 21123
61 51 68 0 0 67 0 0 21513 80
47 76 1 0 59 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95402 0.98894 ( -54.66 56.66 deg)
Average solvent orientational correlation between start and end= 0.08440 +/- 0.56506 ( 4.84 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2089E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3669E+00 0.3684E+00 0.3783E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5961E+05 kcal/mol
The oldest position is 1804 configurations old for solvent 42 probability of getting stuck= 0.116E+00
N=4300000 E=-.1050531E+04 <E>= -1062.88 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 75 MOV R
E0,E1= 0.000000E+00 0.884692E+04 <E0>,<E1>= 0.0000000E+00 0.1890957E+04 <Us(12,6,1)>= 0.3153 -0.0906 -0.0000
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.87899 kcal/mol
Standard deviation = 15.32263 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2247 SD= 0.3389 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2246 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2247 kcal/mol
Solute-solvent energy contributions: 0.31528E+00 (1/r**12) -0.90577E-01 (1/r**6) -0.37853E-04 (1/r) kcal/mol
Pressure= 0.505456E+03 atm Virial sum= 0.122808E+03 kcal/mol/A Solute virial sum= -0.130124E-11 kcal/mol/A
Virial sum components= 0.359539E+02 0.394851E+02 0.473689E+02
Solute virial sum components: -0.103202E-11 -0.190665E-12 -0.785593E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10557E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18910E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4300000 is 0.877831E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.190035 -2.411050 -0.000672 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 27333
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 48)
The smallest, largest and mean solvent acceptance rates= 0.30265 0.35290 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004042 A ; 0.17643 degrees
The total displacement of the solvent system= 71.206169 A
The average solvent displacement square= 46.516682 A**2
The average total solvent displacement= 6.287079 A SD= 2.643731 A
The minimum and maximum total solvent displacements= 1.585792 13.085340 A
Average translational correlation between successive solvent moves= -0.12712
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002024 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10628E-04 0.96570E-05 0.11043E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10416E-04 0.99364E-05 0.11150E-04
Number of crossing to neighboring cells in the current run:
0 22553 22524 20863 74 88 20828 80 78 21406
62 54 68 0 0 67 0 0 21783 85
49 76 1 0 59 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99899 0.99900 ( -57.24 57.24 deg)
Average solvent orientational correlation between start and end= 0.10237 +/- 0.55941 ( 5.87 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2037E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3565E+00 0.3732E+00 0.3676E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5813E+05 kcal/mol
The oldest position is 1834 configurations old for solvent 2 probability of getting stuck= 0.116E+00
N=4400000 E=-.1073118E+04 <E>= -1062.75 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.23 a=0.33 m= 39 MOV A
E0,E1= 0.000000E+00 0.799446E+03 <E0>,<E1>= 0.0000000E+00 0.1896873E+04 <Us(12,6,1)>= 0.3162 -0.0905 -0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.75123 kcal/mol
Standard deviation = 15.24051 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.08 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2256 SD= 0.3384 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2256 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2256 kcal/mol
Solute-solvent energy contributions: 0.31623E+00 (1/r**12) -0.90524E-01 (1/r**6) -0.84246E-04 (1/r) kcal/mol
Pressure= 0.503164E+03 atm Virial sum= 0.123129E+03 kcal/mol/A Solute virial sum= -0.968561E-13 kcal/mol/A
Virial sum components= 0.359676E+02 0.393364E+02 0.478251E+02
Solute virial sum components: -0.788768E-13 -0.172724E-14 -0.162521E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10610E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18969E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4400000 is 0.881257E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.223720 -2.409652 -0.001495 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 27979
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.624 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 74 c= 2.1 -0.3 0.9 Eb= -22.317 E(slt-slv/12-6-1)= 0.1 0.0 -0.0 ( 31 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 31 (for solvent 74)
The smallest, largest and mean solvent acceptance rates= 0.30267 0.35247 0.32917
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004044 A ; 0.17737 degrees
The total displacement of the solvent system= 73.146988 A
The average solvent displacement square= 49.086987 A**2
The average total solvent displacement= 6.467641 A SD= 2.693809 A
The minimum and maximum total solvent displacements= 1.618442 13.225963 A
Average translational correlation between successive solvent moves= -0.12706
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002025 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11130E-04 0.10634E-04 0.12004E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10476E-04 0.10154E-04 0.11130E-04
Number of crossing to neighboring cells in the current run:
0 22738 22816 21335 74 88 21250 80 79 21717
65 56 68 0 0 67 0 0 22075 85
50 76 1 0 59 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95214 0.95651 ( -54.55 54.80 deg)
Average solvent orientational correlation between start and end= 0.07854 +/- 0.55247 ( 4.50 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1972E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3572E+00 0.3586E+00 0.3441E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5628E+05 kcal/mol
The oldest position is 3757 configurations old for solvent 74 probability of getting stuck= 0.931E-04
N=4500000 E=-.1090673E+04 <E>= -1062.82 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.23 a=0.33 m= 20 MOV R
E0,E1= 0.000000E+00 0.878782E+02 <E0>,<E1>= 0.0000000E+00 0.1896136E+04 <Us(12,6,1)>= 0.3161 -0.0901 -0.0001
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.81895 kcal/mol
Standard deviation = 15.21437 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.04 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2259 SD= 0.3397 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2258 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2258 kcal/mol
Solute-solvent energy contributions: 0.31606E+00 (1/r**12) -0.90071E-01 (1/r**6) -0.13763E-03 (1/r) kcal/mol
Pressure= 0.506824E+03 atm Virial sum= 0.122616E+03 kcal/mol/A Solute virial sum= -0.167356E-14 kcal/mol/A
Virial sum components= 0.362558E+02 0.392240E+02 0.471364E+02
Solute virial sum components: -0.260694E-14 0.853740E-15 0.796334E-16
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10646E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18961E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4500000 is 0.881768E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.217711 -2.397586 -0.002442 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 28560
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.622 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 98)
The smallest, largest and mean solvent acceptance rates= 0.30283 0.35252 0.32907
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003879 A ; 0.17045 degrees
The total displacement of the solvent system= 75.385834 A
The average solvent displacement square= 52.137840 A**2
The average total solvent displacement= 6.638884 A SD= 2.839554 A
The minimum and maximum total solvent displacements= 1.607210 13.538703 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001943 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11610E-04 0.11498E-04 0.13238E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10580E-04 0.10475E-04 0.11687E-04
Number of crossing to neighboring cells in the current run:
0 23256 23311 21746 74 88 21654 80 79 22078
66 57 72 0 0 68 0 0 22458 88
51 77 1 0 65 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96030 0.99542 ( -55.02 57.03 deg)
Average solvent orientational correlation between start and end= 0.03450 +/- 0.56625 ( 1.98 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1969E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3664E+00 0.3323E+00 0.3534E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5620E+05 kcal/mol
The oldest position is 1671 configurations old for solvent 54 probability of getting stuck= 0.168E+00
N=4600000 E=-.1057310E+04 <E>= -1062.93 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.22 a=0.33 m= 90 MOV R
E0,E1= 0.000000E+00 0.225365E+04 <E0>,<E1>= 0.0000000E+00 0.1873189E+04 <Us(12,6,1)>= 0.3123 -0.0893 -0.0002
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.93001 kcal/mol
Standard deviation = 15.17800 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 11.98 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2228 SD= 0.3392 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2228 SD= 0.34 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2228 kcal/mol
Solute-solvent energy contributions: 0.31228E+00 (1/r**12) -0.89325E-01 (1/r**6) -0.17189E-03 (1/r) kcal/mol
Pressure= 0.516158E+03 atm Virial sum= 0.121309E+03 kcal/mol/A Solute virial sum= -0.190050E-12 kcal/mol/A
Virial sum components= 0.353438E+02 0.395948E+02 0.463698E+02
Solute virial sum components: -0.121149E-12 -0.484049E-13 -0.204963E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10504E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18732E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4600000 is 0.870255E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.083347 -2.377743 -0.003050 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 29198
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.618 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 11 c= 5.8 -6.6 -4.6 Eb= -19.011 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.30341 0.35247 0.32894
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003765 A ; 0.16433 degrees
The total displacement of the solvent system= 76.408234 A
The average solvent displacement square= 53.561642 A**2
The average total solvent displacement= 6.693984 A SD= 2.958416 A
The minimum and maximum total solvent displacements= 1.070000 13.831420 A
Average translational correlation between successive solvent moves= -0.12712
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001885 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11694E-04 0.11395E-04 0.11975E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10748E-04 0.10823E-04 0.12079E-04
Number of crossing to neighboring cells in the current run:
0 23734 23731 22048 76 88 21980 88 80 22488
78 63 72 0 0 69 0 0 22830 92
61 78 1 0 67 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98902 0.99761 ( -56.67 57.16 deg)
Average solvent orientational correlation between start and end= 0.02072 +/- 0.58378 ( 1.19 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1914E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3567E+00 0.3259E+00 0.3266E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5462E+05 kcal/mol
The oldest position is 2238 configurations old for solvent 11 probability of getting stuck= 0.248E-01
N=4700000 E=-.1039824E+04 <E>= -1062.67 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.23 a=0.33 m= 87 MOV A
E0,E1= 0.000000E+00 0.395769E+04 <E0>,<E1>= 0.0000000E+00 0.1952913E+04 <Us(12,6,1)>= 0.3253 -0.0908 -0.0003
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.67311 kcal/mol
Standard deviation = 15.22643 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2342 SD= 0.3567 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2342 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2342 kcal/mol
Solute-solvent energy contributions: 0.32531E+00 (1/r**12) -0.90775E-01 (1/r**6) -0.29821E-03 (1/r) kcal/mol
Pressure= 0.515765E+03 atm Virial sum= 0.121364E+03 kcal/mol/A Solute virial sum= -0.326437E-12 kcal/mol/A
Virial sum components= 0.346934E+02 0.397939E+02 0.468763E+02
Solute virial sum components: -0.292208E-12 -0.240209E-13 -0.102083E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11085E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19529E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4700000 is 0.912409E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.545709 -2.416330 -0.005292 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 29813
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 64)
The smallest, largest and mean solvent acceptance rates= 0.30384 0.35250 0.32910
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003854 A ; 0.16837 degrees
The total displacement of the solvent system= 76.794083 A
The average solvent displacement square= 54.103951 A**2
The average total solvent displacement= 6.761511 A SD= 2.895844 A
The minimum and maximum total solvent displacements= 1.387040 13.739107 A
Average translational correlation between successive solvent moves= -0.12722
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001930 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11498E-04 0.11146E-04 0.11915E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10859E-04 0.11010E-04 0.12794E-04
Number of crossing to neighboring cells in the current run:
0 24206 24080 22515 76 88 22493 88 80 22889
82 65 72 0 0 71 0 0 23134 94
65 79 1 0 69 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95005 0.98327 ( -54.43 56.34 deg)
Average solvent orientational correlation between start and end= 0.00477 +/- 0.55382 ( 0.27 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1819E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3113E+00 0.3475E+00 0.2994E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5192E+05 kcal/mol
The oldest position is 1766 configurations old for solvent 12 probability of getting stuck= 0.116E+00
N=4800000 E=-.1054373E+04 <E>= -1062.66 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.23 a=0.33 m= 61 MOV R
E0,E1= 0.000000E+00 0.482744E+04 <E0>,<E1>= 0.0000000E+00 0.1957086E+04 <Us(12,6,1)>= 0.3260 -0.0909 -0.0003
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.66256 kcal/mol
Standard deviation = 15.20532 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.02 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2348 SD= 0.3548 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2348 SD= 0.35 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2348 kcal/mol
Solute-solvent energy contributions: 0.32599E+00 (1/r**12) -0.90880E-01 (1/r**6) -0.32900E-03 (1/r) kcal/mol
Pressure= 0.526646E+03 atm Virial sum= 0.119839E+03 kcal/mol/A Solute virial sum= -0.446189E-12 kcal/mol/A
Virial sum components= 0.341771E+02 0.391811E+02 0.464808E+02
Solute virial sum components: -0.255353E-12 -0.448732E-13 -0.145962E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11145E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19571E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4800000 is 0.914507E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.570036 -2.419127 -0.005838 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 30440
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.30407 0.35235 0.32898
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003614 A ; 0.15725 degrees
The total displacement of the solvent system= 78.808830 A
The average solvent displacement square= 56.980106 A**2
The average total solvent displacement= 6.975053 A SD= 2.885956 A
The minimum and maximum total solvent displacements= 1.463345 14.229398 A
Average translational correlation between successive solvent moves= -0.12733
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001809 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12209E-04 0.11669E-04 0.12968E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11041E-04 0.11474E-04 0.13224E-04
Number of crossing to neighboring cells in the current run:
0 24450 24313 22792 77 88 22796 89 82 23342
82 65 72 0 0 74 0 0 23644 94
65 79 1 0 69 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99488 0.98178 ( -57.00 56.25 deg)
Average solvent orientational correlation between start and end= 0.04971 +/- 0.53410 ( 2.85 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1836E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3383E+00 0.3259E+00 0.3065E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5239E+05 kcal/mol
The oldest position is 2537 configurations old for solvent 11 probability of getting stuck= 0.754E-02
N=4900000 E=-.1046646E+04 <E>= -1062.38 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.24 a=0.33 m= 60 MOV R
E0,E1= 0.000000E+00 0.288852E+04 <E0>,<E1>= 0.0000000E+00 0.2017690E+04 <Us(12,6,1)>= 0.3359 -0.0922 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.38496 kcal/mol
Standard deviation = 15.27939 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.14 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2432 SD= 0.3641 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2432 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2432 kcal/mol
Solute-solvent energy contributions: 0.33592E+00 (1/r**12) -0.92160E-01 (1/r**6) -0.54741E-03 (1/r) kcal/mol
Pressure= 0.535272E+03 atm Virial sum= 0.118630E+03 kcal/mol/A Solute virial sum= -0.275675E-12 kcal/mol/A
Virial sum components= 0.341672E+02 0.386923E+02 0.457710E+02
Solute virial sum components: -0.163210E-12 -0.309180E-13 -0.815462E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11586E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20177E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 4900000 is 0.945936E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.922278 -2.453207 -0.009714 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 31071
Number of full round-off error eliminations= 1
Number of geometry improvement trys= 1 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 62)
The smallest, largest and mean solvent acceptance rates= 0.30408 0.35266 0.32907
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003653 A ; 0.16002 degrees
The total displacement of the solvent system= 79.727036 A
The average solvent displacement square= 58.315594 A**2
The average total solvent displacement= 7.014783 A SD= 3.018013 A
The minimum and maximum total solvent displacements= 1.123463 14.603061 A
Average translational correlation between successive solvent moves= -0.12727
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001829 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12244E-04 0.11736E-04 0.14231E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11215E-04 0.11734E-04 0.14034E-04
Number of crossing to neighboring cells in the current run:
0 24778 24720 23079 77 88 23015 91 82 23732
84 66 72 0 0 74 0 0 23995 99
71 79 1 0 69 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99864 0.98909 ( -57.22 56.67 deg)
Average solvent orientational correlation between start and end= 0.08139 +/- 0.57423 ( 4.66 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1814E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3283E+00 0.3229E+00 0.3116E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5178E+05 kcal/mol
The oldest position is 2881 configurations old for solvent 65 probability of getting stuck= 0.228E-02
N=5000000 E=-.1033009E+04 <E>= -1062.24 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 94 MOV R
E0,E1= 0.000000E+00 0.286751E+04 <E0>,<E1>= 0.0000000E+00 0.2057455E+04 <Us(12,6,1)>= 0.3424 -0.0931 -0.0007
........................................ Programmed self test at Nmc= 5000000 .......................................
Full self test passed (is= 95 Nmc= 5000000) Edev= 0.669E-02
........................................................................................................................
Accumulators are refreshed at Nmc= 5000000 Energy changes: total= 0.672E-02 solute-solvent= 0.383E-09 solvent-solvent= 0.671E-02
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.23546 kcal/mol
Standard deviation = 15.30678 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.18 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2486 SD= 0.3674 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2486 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2486 kcal/mol
Solute-solvent energy contributions: 0.34244E+00 (1/r**12) -0.93079E-01 (1/r**6) -0.71395E-03 (1/r) kcal/mol
Pressure= 0.536133E+03 atm Virial sum= 0.118510E+03 kcal/mol/A Solute virial sum= -0.230044E-12 kcal/mol/A
Virial sum components= 0.334307E+02 0.388144E+02 0.462648E+02
Solute virial sum components: -0.980523E-13 -0.606092E-13 -0.713822E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11883E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20575E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5000000 is 0.966340E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.153723 -2.477652 -0.012670 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 31683
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.30389 0.35270 0.32906
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003532 A ; 0.15415 degrees
The total displacement of the solvent system= 80.331703 A
The average solvent displacement square= 59.203514 A**2
The average total solvent displacement= 7.041341 A SD= 3.102101 A
The minimum and maximum total solvent displacements= 0.324398 15.063217 A
Average translational correlation between successive solvent moves= -0.12714
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001768 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12145E-04 0.12047E-04 0.14136E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11349E-04 0.12173E-04 0.14326E-04
Number of crossing to neighboring cells in the current run:
0 25162 25054 23259 79 90 23306 97 91 24097
92 72 72 0 0 74 0 0 24304 104
72 79 1 0 69 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99798 0.98959 ( -57.18 56.70 deg)
Average solvent orientational correlation between start and end= 0.13136 +/- 0.56990 ( 7.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1729E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3263E+00 0.3072E+00 0.2931E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4934E+05 kcal/mol
The oldest position is 1981 configurations old for solvent 98 probability of getting stuck= 0.540E-01
N=5100000 E=-.1051851E+04 <E>= -1062.08 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 8 MOV R
E0,E1= 0.000000E+00 0.904807E+03 <E0>,<E1>= 0.0000000E+00 0.2044118E+04 <Us(12,6,1)>= 0.3403 -0.0929 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.07611 kcal/mol
Standard deviation = 15.30233 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.17 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2467 SD= 0.3659 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2466 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2467 kcal/mol
Solute-solvent energy contributions: 0.34027E+00 (1/r**12) -0.92929E-01 (1/r**6) -0.68374E-03 (1/r) kcal/mol
Pressure= 0.537505E+03 atm Virial sum= 0.118318E+03 kcal/mol/A Solute virial sum= -0.594113E-13 kcal/mol/A
Virial sum components= 0.332188E+02 0.388590E+02 0.462399E+02
Solute virial sum components: -0.760171E-14 -0.791606E-14 -0.438936E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11782E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20441E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5100000 is 0.959095E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.076739 -2.473658 -0.012134 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 32365
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 67)
The smallest, largest and mean solvent acceptance rates= 0.30306 0.35428 0.32905
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003459 A ; 0.15142 degrees
The total displacement of the solvent system= 82.051308 A
The average solvent displacement square= 61.765289 A**2
The average total solvent displacement= 7.176088 A SD= 3.204536 A
The minimum and maximum total solvent displacements= 0.715400 15.186207 A
Average translational correlation between successive solvent moves= -0.12706
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001732 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12569E-04 0.12569E-04 0.14812E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11527E-04 0.12421E-04 0.14590E-04
Number of crossing to neighboring cells in the current run:
0 25447 25353 23480 86 92 23556 104 99 24639
92 72 73 0 0 74 0 0 24796 104
74 80 1 0 70 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97140 0.99507 ( -55.66 57.01 deg)
Average solvent orientational correlation between start and end= 0.12889 +/- 0.58844 ( 7.39 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1719E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3138E+00 0.3042E+00 0.3050E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4907E+05 kcal/mol
The oldest position is 1482 configurations old for solvent 101 probability of getting stuck= 0.336E+00
N=5200000 E=-.1060403E+04 <E>= -1061.83 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 25 MOV R
E0,E1= 0.000000E+00 0.183075E+04 <E0>,<E1>= 0.0000000E+00 0.2053398E+04 <Us(12,6,1)>= 0.3418 -0.0933 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.83035 kcal/mol
Standard deviation = 15.33416 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2479 SD= 0.3651 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2479 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2479 kcal/mol
Solute-solvent energy contributions: 0.34180E+00 (1/r**12) -0.93250E-01 (1/r**6) -0.63854E-03 (1/r) kcal/mol
Pressure= 0.552029E+03 atm Virial sum= 0.116283E+03 kcal/mol/A Solute virial sum= -0.144983E-12 kcal/mol/A
Virial sum components= 0.323442E+02 0.387653E+02 0.451732E+02
Solute virial sum components: -0.724452E-13 -0.383024E-13 -0.342352E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11864E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20534E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5200000 is 0.963759E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.131141 -2.482217 -0.011331 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 32997
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 6)
The smallest, largest and mean solvent acceptance rates= 0.30311 0.35498 0.32903
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003390 A ; 0.14777 degrees
The total displacement of the solvent system= 84.709358 A
The average solvent displacement square= 65.831879 A**2
The average total solvent displacement= 7.447875 A SD= 3.218857 A
The minimum and maximum total solvent displacements= 1.016372 14.946589 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001697 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13372E-04 0.13562E-04 0.15943E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11817E-04 0.13056E-04 0.15417E-04
Number of crossing to neighboring cells in the current run:
0 25648 25547 23821 86 92 23883 104 99 25077
92 72 76 0 0 74 0 0 25204 104
74 81 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96096 0.99364 ( -55.06 56.93 deg)
Average solvent orientational correlation between start and end= 0.16673 +/- 0.56613 ( 9.55 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1719E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3018E+00 0.2888E+00 0.2905E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4906E+05 kcal/mol
The oldest position is 1851 configurations old for solvent 6 probability of getting stuck= 0.116E+00
N=5300000 E=-.1050730E+04 <E>= -1061.55 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 76 MOV A
E0,E1= 0.000000E+00 0.563991E+04 <E0>,<E1>= 0.0000000E+00 0.2043199E+04 <Us(12,6,1)>= 0.3402 -0.0936 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.54689 kcal/mol
Standard deviation = 15.45883 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.43 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2459 SD= 0.3624 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2459 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2459 kcal/mol
Solute-solvent energy contributions: 0.34019E+00 (1/r**12) -0.93586E-01 (1/r**6) -0.70490E-03 (1/r) kcal/mol
Pressure= 0.552441E+03 atm Virial sum= 0.116225E+03 kcal/mol/A Solute virial sum= -0.327775E-12 kcal/mol/A
Virial sum components= 0.323384E+02 0.392324E+02 0.446543E+02
Solute virial sum components: -0.562411E-13 -0.201577E-12 -0.699570E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11776E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20432E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5300000 is 0.957046E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.074112 -2.491142 -0.012509 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 33662
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 79)
The smallest, largest and mean solvent acceptance rates= 0.30334 0.35489 0.32903
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003334 A ; 0.14579 degrees
The total displacement of the solvent system= 85.065674 A
The average solvent displacement square= 66.386871 A**2
The average total solvent displacement= 7.461207 A SD= 3.273722 A
The minimum and maximum total solvent displacements= 1.229990 15.950100 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001669 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13155E-04 0.13265E-04 0.16364E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12036E-04 0.13338E-04 0.16158E-04
Number of crossing to neighboring cells in the current run:
0 25914 25850 24244 87 97 24302 105 100 25267
92 72 76 0 0 74 0 0 25470 104
74 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95875 0.98109 ( -54.93 56.21 deg)
Average solvent orientational correlation between start and end= 0.13958 +/- 0.56932 ( 8.00 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1622E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3035E+00 0.2813E+00 0.2745E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4628E+05 kcal/mol
The oldest position is 1769 configurations old for solvent 79 probability of getting stuck= 0.116E+00
N=5400000 E=-.1068136E+04 <E>= -1061.50 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.24 a=0.33 m= 60 MOV A
E0,E1= 0.000000E+00 0.949763E+04 <E0>,<E1>= 0.0000000E+00 0.2024606E+04 <Us(12,6,1)>= 0.3372 -0.0934 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.49597 kcal/mol
Standard deviation = 15.40439 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.34 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2430 SD= 0.3602 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2430 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2430 kcal/mol
Solute-solvent energy contributions: 0.33717E+00 (1/r**12) -0.93402E-01 (1/r**6) -0.73938E-03 (1/r) kcal/mol
Pressure= 0.547640E+03 atm Virial sum= 0.116898E+03 kcal/mol/A Solute virial sum= -0.748223E-12 kcal/mol/A
Virial sum components= 0.327279E+02 0.396436E+02 0.445262E+02
Solute virial sum components: -0.218886E-12 -0.448164E-12 -0.811736E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11640E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20246E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5400000 is 0.946755E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.966933 -2.486262 -0.013121 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34307
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 87 c= -4.3 -1.5 0.1 Eb= -19.230 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.30285 0.35503 0.32904
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003276 A ; 0.14308 degrees
The total displacement of the solvent system= 87.827461 A
The average solvent displacement square= 70.767555 A**2
The average total solvent displacement= 7.682959 A SD= 3.426324 A
The minimum and maximum total solvent displacements= 1.476916 16.917751 A
Average translational correlation between successive solvent moves= -0.12708
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001640 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13944E-04 0.14860E-04 0.17889E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12393E-04 0.14085E-04 0.16803E-04
Number of crossing to neighboring cells in the current run:
0 26038 25992 24615 87 97 24611 105 100 25710
92 72 76 0 0 74 0 0 25906 104
74 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99288 0.99925 ( -56.89 57.25 deg)
Average solvent orientational correlation between start and end= 0.08916 +/- 0.58785 ( 5.11 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1590E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2800E+00 0.2825E+00 0.2702E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4536E+05 kcal/mol
The oldest position is 2346 configurations old for solvent 87 probability of getting stuck= 0.166E-01
N=5500000 E=-.1070485E+04 <E>= -1061.49 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 58 MOV R
E0,E1= 0.000000E+00 0.131146E+04 <E0>,<E1>= 0.0000000E+00 0.2047698E+04 <Us(12,6,1)>= 0.3410 -0.0940 -0.0008
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.48990 kcal/mol
Standard deviation = 15.37336 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2462 SD= 0.3613 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2461 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2461 kcal/mol
Solute-solvent energy contributions: 0.34097E+00 (1/r**12) -0.94025E-01 (1/r**6) -0.79158E-03 (1/r) kcal/mol
Pressure= 0.549315E+03 atm Virial sum= 0.116663E+03 kcal/mol/A Solute virial sum= -0.628911E-13 kcal/mol/A
Virial sum components= 0.324803E+02 0.400980E+02 0.440847E+02
Solute virial sum components: -0.163521E-14 -0.371885E-13 -0.240674E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11814E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20477E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5500000 is 0.958479E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.101669 -2.502829 -0.014047 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34930
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.613 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 88)
The smallest, largest and mean solvent acceptance rates= 0.30233 0.35473 0.32903
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003200 A ; 0.14029 degrees
The total displacement of the solvent system= 89.052162 A
The average solvent displacement square= 72.754936 A**2
The average total solvent displacement= 7.781694 A SD= 3.492874 A
The minimum and maximum total solvent displacements= 1.345623 17.143753 A
Average translational correlation between successive solvent moves= -0.12715
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001602 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14104E-04 0.15039E-04 0.18094E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12704E-04 0.14486E-04 0.17605E-04
Number of crossing to neighboring cells in the current run:
0 26272 26245 24976 87 97 24877 105 100 26010
92 72 76 0 0 74 0 0 26231 104
74 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97039 0.99247 ( -55.60 56.86 deg)
Average solvent orientational correlation between start and end= 0.10773 +/- 0.55703 ( 6.17 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1613E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2850E+00 0.2893E+00 0.2873E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4603E+05 kcal/mol
The oldest position is 1653 configurations old for solvent 102 probability of getting stuck= 0.168E+00
N=5600000 E=-.1065418E+04 <E>= -1061.33 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 97 MOV R
E0,E1= 0.000000E+00 0.387403E+03 <E0>,<E1>= 0.0000000E+00 0.2046751E+04 <Us(12,6,1)>= 0.3408 -0.0940 -0.0008
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.33136 kcal/mol
Standard deviation = 15.42287 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.37 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2460 SD= 0.3594 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2459 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2460 kcal/mol
Solute-solvent energy contributions: 0.34082E+00 (1/r**12) -0.94008E-01 (1/r**6) -0.84761E-03 (1/r) kcal/mol
Pressure= 0.554153E+03 atm Virial sum= 0.115985E+03 kcal/mol/A Solute virial sum= -0.276750E-13 kcal/mol/A
Virial sum components= 0.315946E+02 0.402651E+02 0.441255E+02
Solute virial sum components: -0.256812E-13 -0.273941E-14 0.745566E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11825E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20468E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5600000 is 0.957878E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.096210 -2.502389 -0.015042 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 35568
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 56)
The smallest, largest and mean solvent acceptance rates= 0.30191 0.35471 0.32901
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003155 A ; 0.13856 degrees
The total displacement of the solvent system= 89.061729 A
The average solvent displacement square= 72.770569 A**2
The average total solvent displacement= 7.799538 A SD= 3.455110 A
The minimum and maximum total solvent displacements= 1.708847 17.239401 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001580 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13737E-04 0.14921E-04 0.17207E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12921E-04 0.14995E-04 0.18094E-04
Number of crossing to neighboring cells in the current run:
0 26466 26414 25217 87 97 25113 105 100 26176
92 72 76 0 0 74 0 0 26373 104
74 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97446 0.96395 ( -55.83 55.23 deg)
Average solvent orientational correlation between start and end= 0.07257 +/- 0.57568 ( 4.16 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1573E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2765E+00 0.2886E+00 0.2894E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4490E+05 kcal/mol
The oldest position is 2025 configurations old for solvent 81 probability of getting stuck= 0.541E-01
N=5700000 E=-.1033077E+04 <E>= -1061.20 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.24 a=0.33 m= 80 MOV R
E0,E1= 0.000000E+00 0.483701E+04 <E0>,<E1>= 0.0000000E+00 0.2034129E+04 <Us(12,6,1)>= 0.3387 -0.0937 -0.0008
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.19909 kcal/mol
Standard deviation = 15.41480 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.35 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2442 SD= 0.3574 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2442 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2442 kcal/mol
Solute-solvent energy contributions: 0.33875E+00 (1/r**12) -0.93737E-01 (1/r**6) -0.83283E-03 (1/r) kcal/mol
Pressure= 0.558307E+03 atm Virial sum= 0.115403E+03 kcal/mol/A Solute virial sum= -0.470974E-12 kcal/mol/A
Virial sum components= 0.315770E+02 0.400140E+02 0.438122E+02
Solute virial sum components: -0.459796E-12 0.545371E-16 -0.112325E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11735E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20341E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5700000 is 0.951289E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.022843 -2.495178 -0.014779 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 36212
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.611 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 103 c= 1.8 1.5 -4.8 Eb= -19.967 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 103)
The smallest, largest and mean solvent acceptance rates= 0.30163 0.35280 0.32900
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003108 A ; 0.13531 degrees
The total displacement of the solvent system= 90.108437 A
The average solvent displacement square= 74.491096 A**2
The average total solvent displacement= 7.897219 A SD= 3.482101 A
The minimum and maximum total solvent displacements= 1.552485 17.980247 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001556 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13727E-04 0.14999E-04 0.17207E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13214E-04 0.15197E-04 0.18170E-04
Number of crossing to neighboring cells in the current run:
0 26897 26736 25498 87 97 25387 105 100 26354
93 73 76 0 0 74 0 0 26535 105
75 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.90777 0.98333 ( -52.01 56.34 deg)
Average solvent orientational correlation between start and end= 0.04964 +/- 0.55147 ( 2.84 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1561E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2787E+00 0.2846E+00 0.2607E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4453E+05 kcal/mol
The oldest position is 2172 configurations old for solvent 103 probability of getting stuck= 0.366E-01
N=5800000 E=-.1075968E+04 <E>= -1061.02 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 78 MOV A
E0,E1= 0.000000E+00 0.106921E+05 <E0>,<E1>= 0.0000000E+00 0.2042043E+04 <Us(12,6,1)>= 0.3400 -0.0938 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.02020 kcal/mol
Standard deviation = 15.38459 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.31 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2454 SD= 0.3574 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2454 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2454 kcal/mol
Solute-solvent energy contributions: 0.34004E+00 (1/r**12) -0.93846E-01 (1/r**6) -0.74144E-03 (1/r) kcal/mol
Pressure= 0.563857E+03 atm Virial sum= 0.114626E+03 kcal/mol/A Solute virial sum= -0.576531E-12 kcal/mol/A
Virial sum components= 0.309594E+02 0.402227E+02 0.434436E+02
Solute virial sum components: -0.589110E-14 -0.946937E-13 -0.475946E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11779E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20420E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5800000 is 0.955732E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.068550 -2.498076 -0.013158 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 36853
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 108)
The smallest, largest and mean solvent acceptance rates= 0.30330 0.35217 0.32896
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003033 A ; 0.13240 degrees
The total displacement of the solvent system= 89.796593 A
The average solvent displacement square= 73.976410 A**2
The average total solvent displacement= 7.879782 A SD= 3.447527 A
The minimum and maximum total solvent displacements= 0.879409 17.970865 A
Average translational correlation between successive solvent moves= -0.12715
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001518 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13243E-04 0.14800E-04 0.16595E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13325E-04 0.15469E-04 0.18255E-04
Number of crossing to neighboring cells in the current run:
0 27184 27090 25822 88 102 25688 111 100 26670
93 73 76 0 0 74 0 0 26811 106
75 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98417 0.98403 ( -56.39 56.38 deg)
Average solvent orientational correlation between start and end= -0.01702 +/- 0.60036 ( -0.98 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1524E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2762E+00 0.2801E+00 0.2680E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4349E+05 kcal/mol
The oldest position is 1600 configurations old for solvent 84 probability of getting stuck= 0.240E+00
N=5900000 E=-.1051641E+04 <E>= -1060.76 Emn= -1124.2 (1014K) Emx= -1002.6 (3542K) Us= 0.25 a=0.33 m= 70 MOV A
E0,E1= 0.000000E+00 0.261386E+04 <E0>,<E1>= 0.0000000E+00 0.2042648E+04 <Us(12,6,1)>= 0.3401 -0.0939 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.75938 kcal/mol
Standard deviation = 15.46643 Range= 121.601 kcal/mol
Constant volume excess heat capacity= 12.44 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2456 SD= 0.3573 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2455 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2455 kcal/mol
Solute-solvent energy contributions: 0.34014E+00 (1/r**12) -0.93887E-01 (1/r**6) -0.69917E-03 (1/r) kcal/mol
Pressure= 0.558573E+03 atm Virial sum= 0.115366E+03 kcal/mol/A Solute virial sum= -0.119138E-12 kcal/mol/A
Virial sum components= 0.312845E+02 0.407693E+02 0.433121E+02
Solute virial sum components: 0.472547E-14 -0.177988E-13 -0.106065E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11756E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20426E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 5900000 is 0.956058E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.072161 -2.499177 -0.012407 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 37499
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.613 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 17)
The smallest, largest and mean solvent acceptance rates= 0.30414 0.35195 0.32907
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003051 A ; 0.13465 degrees
The total displacement of the solvent system= 90.597305 A
The average solvent displacement square= 75.301582 A**2
The average total solvent displacement= 7.909051 A SD= 3.570503 A
The minimum and maximum total solvent displacements= 1.684089 18.089588 A
Average translational correlation between successive solvent moves= -0.12712
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001528 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13243E-04 0.14748E-04 0.16259E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13420E-04 0.15479E-04 0.18148E-04
Number of crossing to neighboring cells in the current run:
0 27587 27448 26183 88 104 26165 120 109 26997
97 73 76 0 0 74 0 0 27117 108
76 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93461 0.96936 ( -53.55 55.54 deg)
Average solvent orientational correlation between start and end= 0.02124 +/- 0.54616 ( 1.22 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1436E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2674E+00 0.2577E+00 0.2529E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4098E+05 kcal/mol
The oldest position is 1574 configurations old for solvent 17 probability of getting stuck= 0.240E+00
N=6000000 E=-.1045366E+04 <E>= -1060.54 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 52 MOV A
E0,E1= 0.000000E+00 0.193184E+04 <E0>,<E1>= 0.0000000E+00 0.2081729E+04 <Us(12,6,1)>= 0.3465 -0.0946 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.54330 kcal/mol
Standard deviation = 15.51049 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.51 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2514 SD= 0.3629 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2513 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2514 kcal/mol
Solute-solvent energy contributions: 0.34652E+00 (1/r**12) -0.94561E-01 (1/r**6) -0.58722E-03 (1/r) kcal/mol
Pressure= 0.547924E+03 atm Virial sum= 0.116858E+03 kcal/mol/A Solute virial sum= -0.122565E-12 kcal/mol/A
Virial sum components= 0.312892E+02 0.417229E+02 0.438458E+02
Solute virial sum components: -0.660189E-13 -0.357436E-13 -0.208026E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12044E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20817E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6000000 is 0.977105E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.298587 -2.517118 -0.010421 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 38166
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.613 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 96)
The smallest, largest and mean solvent acceptance rates= 0.30524 0.35165 0.32916
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002995 A ; 0.13033 degrees
The total displacement of the solvent system= 89.785843 A
The average solvent displacement square= 73.958694 A**2
The average total solvent displacement= 7.884697 A SD= 3.433692 A
The minimum and maximum total solvent displacements= 2.095408 18.872095 A
Average translational correlation between successive solvent moves= -0.12716
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001500 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12409E-04 0.13892E-04 0.14775E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13530E-04 0.15464E-04 0.17479E-04
Number of crossing to neighboring cells in the current run:
0 27930 27685 26589 90 106 26630 123 111 27318
97 73 76 0 0 74 0 0 27324 108
76 83 1 0 72 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99568 0.99544 ( -57.05 57.03 deg)
Average solvent orientational correlation between start and end= 0.02950 +/- 0.55978 ( 1.69 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1389E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2486E+00 0.2476E+00 0.2510E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3963E+05 kcal/mol
The oldest position is 1453 configurations old for solvent 58 probability of getting stuck= 0.335E+00
N=6100000 E=-.1085364E+04 <E>= -1060.65 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.26 a=0.33 m= 16 MOV A
E0,E1= 0.000000E+00 0.445152E+04 <E0>,<E1>= 0.0000000E+00 0.2138783E+04 <Us(12,6,1)>= 0.3558 -0.0955 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.64568 kcal/mol
Standard deviation = 15.47174 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2596 SD= 0.3731 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2596 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2596 kcal/mol
Solute-solvent energy contributions: 0.35583E+00 (1/r**12) -0.95480E-01 (1/r**6) -0.70738E-03 (1/r) kcal/mol
Pressure= 0.540107E+03 atm Virial sum= 0.117953E+03 kcal/mol/A Solute virial sum= -0.188882E-12 kcal/mol/A
Virial sum components= 0.314440E+02 0.428299E+02 0.436792E+02
Solute virial sum components: -0.599226E-13 -0.518896E-13 -0.770700E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12540E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.21388E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6100000 is 0.100749E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.629014 -2.541579 -0.012553 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 38756
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.611 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.30497 0.35236 0.32917
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002902 A ; 0.12684 degrees
The total displacement of the solvent system= 91.944878 A
The average solvent displacement square= 77.558350 A**2
The average total solvent displacement= 8.054157 A SD= 3.562149 A
The minimum and maximum total solvent displacements= 1.224353 18.992954 A
Average translational correlation between successive solvent moves= -0.12731
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001453 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12984E-04 0.14605E-04 0.15965E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13593E-04 0.15435E-04 0.17338E-04
Number of crossing to neighboring cells in the current run:
0 28374 28035 26990 99 113 27034 138 113 27782
97 74 76 0 0 81 0 0 27798 108
76 86 1 0 75 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98122 0.99512 ( -56.22 57.02 deg)
Average solvent orientational correlation between start and end= 0.05109 +/- 0.51475 ( 2.93 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1380E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2542E+00 0.2441E+00 0.2503E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3939E+05 kcal/mol
The oldest position is 1445 configurations old for solvent 60 probability of getting stuck= 0.335E+00
N=6200000 E=-.1074119E+04 <E>= -1060.93 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.26 a=0.33 m= 82 MOV R
E0,E1= 0.000000E+00 0.167547E+03 <E0>,<E1>= 0.0000000E+00 0.2130375E+04 <Us(12,6,1)>= 0.3544 -0.0953 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.92850 kcal/mol
Standard deviation = 15.56164 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.59 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2584 SD= 0.3722 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2584 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2584 kcal/mol
Solute-solvent energy contributions: 0.35445E+00 (1/r**12) -0.95263E-01 (1/r**6) -0.74219E-03 (1/r) kcal/mol
Pressure= 0.535189E+03 atm Virial sum= 0.118642E+03 kcal/mol/A Solute virial sum= -0.288558E-14 kcal/mol/A
Virial sum components= 0.322317E+02 0.428143E+02 0.435961E+02
Solute virial sum components: -0.441494E-16 0.506308E-16 -0.289207E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12489E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.21304E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6200000 is 0.100311E+02
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.580016 -2.535793 -0.013171 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 39419
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 35)
The smallest, largest and mean solvent acceptance rates= 0.30612 0.35168 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002820 A ; 0.12332 degrees
The total displacement of the solvent system= 92.653069 A
The average solvent displacement square= 78.757713 A**2
The average total solvent displacement= 8.121691 A SD= 3.577129 A
The minimum and maximum total solvent displacements= 0.777898 19.148777 A
Average translational correlation between successive solvent moves= -0.12741
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001412 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12961E-04 0.13922E-04 0.15860E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13643E-04 0.15519E-04 0.17095E-04
Number of crossing to neighboring cells in the current run:
0 28778 28483 27345 106 116 27367 138 115 28127
97 75 76 0 0 82 0 0 28167 112
77 87 1 0 78 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.90762 0.97868 ( -52.00 56.07 deg)
Average solvent orientational correlation between start and end= 0.06436 +/- 0.55444 ( 3.69 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1410E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2695E+00 0.2540E+00 0.2514E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4024E+05 kcal/mol
The oldest position is 2298 configurations old for solvent 35 probability of getting stuck= 0.166E-01
N=6300000 E=-.1062817E+04 <E>= -1060.92 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 69 MOV R
E0,E1= 0.000000E+00 0.273382E+03 <E0>,<E1>= 0.0000000E+00 0.2102295E+04 <Us(12,6,1)>= 0.3498 -0.0946 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.92363 kcal/mol
Standard deviation = 15.49588 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.48 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2546 SD= 0.3706 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2545 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2546 kcal/mol
Solute-solvent energy contributions: 0.34984E+00 (1/r**12) -0.94561E-01 (1/r**6) -0.72303E-03 (1/r) kcal/mol
Pressure= 0.529267E+03 atm Virial sum= 0.119472E+03 kcal/mol/A Solute virial sum= -0.118132E-13 kcal/mol/A
Virial sum components= 0.329513E+02 0.430989E+02 0.434217E+02
Solute virial sum components: -0.937914E-14 -0.486455E-15 -0.194759E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12306E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.21023E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6300000 is 0.988647E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.416410 -2.517109 -0.012831 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 40050
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 83)
The smallest, largest and mean solvent acceptance rates= 0.30839 0.35016 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002814 A ; 0.12309 degrees
The total displacement of the solvent system= 94.118446 A
The average solvent displacement square= 81.268646 A**2
The average total solvent displacement= 8.268108 A SD= 3.592635 A
The minimum and maximum total solvent displacements= 0.628177 19.686777 A
Average translational correlation between successive solvent moves= -0.12726
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001409 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13333E-04 0.14272E-04 0.16300E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13867E-04 0.15526E-04 0.16929E-04
Number of crossing to neighboring cells in the current run:
0 29125 28770 27721 106 116 27654 138 115 28366
97 75 76 0 0 82 0 0 28455 113
77 87 1 0 78 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97574 0.99618 ( -55.91 57.08 deg)
Average solvent orientational correlation between start and end= 0.07717 +/- 0.54737 ( 4.42 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1373E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2511E+00 0.2456E+00 0.2418E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3917E+05 kcal/mol
The oldest position is 1722 configurations old for solvent 21 probability of getting stuck= 0.168E+00
N=6400000 E=-.1037646E+04 <E>= -1060.81 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 47 MOV A
E0,E1= 0.000000E+00 0.212506E+04 <E0>,<E1>= 0.0000000E+00 0.2079382E+04 <Us(12,6,1)>= 0.3461 -0.0939 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.80825 kcal/mol
Standard deviation = 15.47506 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2515 SD= 0.3687 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2515 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2515 kcal/mol
Solute-solvent energy contributions: 0.34607E+00 (1/r**12) -0.93921E-01 (1/r**6) -0.66618E-03 (1/r) kcal/mol
Pressure= 0.520942E+03 atm Virial sum= 0.120638E+03 kcal/mol/A Solute virial sum= -0.147875E-12 kcal/mol/A
Virial sum components= 0.340670E+02 0.431408E+02 0.434305E+02
Solute virial sum components: -0.131650E-12 -0.158296E-13 -0.395442E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12160E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20794E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6400000 is 0.977073E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.282626 -2.500078 -0.011822 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 40727
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 40)
The smallest, largest and mean solvent acceptance rates= 0.30774 0.34962 0.32922
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002818 A ; 0.12347 degrees
The total displacement of the solvent system= 94.792183 A
The average solvent displacement square= 82.436317 A**2
The average total solvent displacement= 8.339889 A SD= 3.589231 A
The minimum and maximum total solvent displacements= 1.232474 19.354635 A
Average translational correlation between successive solvent moves= -0.12717
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001411 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13294E-04 0.14439E-04 0.17105E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13925E-04 0.15746E-04 0.16748E-04
Number of crossing to neighboring cells in the current run:
0 29588 29222 28092 106 119 27970 138 116 28773
102 80 76 0 0 82 0 0 28801 116
80 87 1 0 78 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99464 0.98408 ( -56.99 56.38 deg)
Average solvent orientational correlation between start and end= 0.03904 +/- 0.57481 ( 2.24 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1320E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2462E+00 0.2481E+00 0.2323E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3767E+05 kcal/mol
The oldest position is 1679 configurations old for solvent 33 probability of getting stuck= 0.167E+00
N=6500000 E=-.1046116E+04 <E>= -1060.89 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 28 MOV A
E0,E1= 0.000000E+00 0.237078E+03 <E0>,<E1>= 0.0000000E+00 0.2053035E+04 <Us(12,6,1)>= 0.3417 -0.0931 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.89416 kcal/mol
Standard deviation = 15.43728 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.39 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2480 SD= 0.3670 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2480 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2480 kcal/mol
Solute-solvent energy contributions: 0.34172E+00 (1/r**12) -0.93095E-01 (1/r**6) -0.63795E-03 (1/r) kcal/mol
Pressure= 0.517623E+03 atm Virial sum= 0.121103E+03 kcal/mol/A Solute virial sum= -0.674037E-14 kcal/mol/A
Virial sum components= 0.344082E+02 0.428118E+02 0.438832E+02
Solute virial sum components: -0.561403E-14 -0.144334E-14 0.316996E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11987E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20530E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6500000 is 0.963904E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.128440 -2.478084 -0.011321 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 41338
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.611 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 93)
The smallest, largest and mean solvent acceptance rates= 0.30726 0.34923 0.32921
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002701 A ; 0.11789 degrees
The total displacement of the solvent system= 95.625679 A
The average solvent displacement square= 83.892387 A**2
The average total solvent displacement= 8.380109 A SD= 3.696777 A
The minimum and maximum total solvent displacements= 1.795393 19.182234 A
Average translational correlation between successive solvent moves= -0.12713
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001353 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13323E-04 0.14443E-04 0.16574E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13978E-04 0.15716E-04 0.16272E-04
Number of crossing to neighboring cells in the current run:
0 29963 29664 28449 107 119 28431 138 120 29132
111 82 82 0 0 83 0 0 29085 117
81 88 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98468 0.98543 ( -56.42 56.46 deg)
Average solvent orientational correlation between start and end= 0.00616 +/- 0.59282 ( 0.35 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1340E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2514E+00 0.2360E+00 0.2387E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3825E+05 kcal/mol
The oldest position is 1845 configurations old for solvent 93 probability of getting stuck= 0.116E+00
N=6600000 E=-.1075560E+04 <E>= -1060.93 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 106 MOV A
E0,E1= 0.000000E+00 0.473239E+02 <E0>,<E1>= 0.0000000E+00 0.2023430E+04 <Us(12,6,1)>= 0.3368 -0.0922 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.93148 kcal/mol
Standard deviation = 15.40544 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.34 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2440 SD= 0.3656 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2440 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2441 kcal/mol
Solute-solvent energy contributions: 0.33684E+00 (1/r**12) -0.92161E-01 (1/r**6) -0.63862E-03 (1/r) kcal/mol
Pressure= 0.521339E+03 atm Virial sum= 0.120583E+03 kcal/mol/A Solute virial sum= 0.137944E-14 kcal/mol/A
Virial sum components= 0.338937E+02 0.431134E+02 0.435755E+02
Solute virial sum components: 0.567536E-15 0.153864E-15 0.658037E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11802E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20234E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6600000 is 0.949062E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.955186 -2.453232 -0.011333 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 41924
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 101 c= -7.2 -2.0 -2.9 Eb= -20.051 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 101)
The smallest, largest and mean solvent acceptance rates= 0.30769 0.34934 0.32914
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002640 A ; 0.11593 degrees
The total displacement of the solvent system= 96.232620 A
The average solvent displacement square= 84.960701 A**2
The average total solvent displacement= 8.461504 A SD= 3.655633 A
The minimum and maximum total solvent displacements= 2.104389 18.942255 A
Average translational correlation between successive solvent moves= -0.12715
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001322 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13470E-04 0.14974E-04 0.16306E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14154E-04 0.15859E-04 0.16085E-04
Number of crossing to neighboring cells in the current run:
0 30338 30015 29019 107 119 28975 139 124 29472
111 82 82 0 0 83 0 0 29454 117
81 89 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98586 0.99553 ( -56.49 57.04 deg)
Average solvent orientational correlation between start and end= 0.03265 +/- 0.59279 ( 1.87 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1339E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2462E+00 0.2404E+00 0.2369E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3820E+05 kcal/mol
The oldest position is 2758 configurations old for solvent 101 probability of getting stuck= 0.338E-02
N=6700000 E=-.1045476E+04 <E>= -1060.88 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 52 MOV R
E0,E1= 0.000000E+00 0.118147E+03 <E0>,<E1>= 0.0000000E+00 0.1995231E+04 <Us(12,6,1)>= 0.3322 -0.0913 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.87784 kcal/mol
Standard deviation = 15.37091 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.28 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2402 SD= 0.3642 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2402 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2402 kcal/mol
Solute-solvent energy contributions: 0.33220E+00 (1/r**12) -0.91315E-01 (1/r**6) -0.67794E-03 (1/r) kcal/mol
Pressure= 0.522665E+03 atm Virial sum= 0.120397E+03 kcal/mol/A Solute virial sum= -0.149438E-14 kcal/mol/A
Virial sum components= 0.335326E+02 0.434960E+02 0.433683E+02
Solute virial sum components: -0.808910E-15 0.125527E-15 -0.810998E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11623E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19952E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6700000 is 0.934763E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.790350 -2.430693 -0.012031 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 42551
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.610 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 9 (for solvent 31)
The smallest, largest and mean solvent acceptance rates= 0.30756 0.34981 0.32916
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002648 A ; 0.11554 degrees
The total displacement of the solvent system= 97.933601 A
The average solvent displacement square= 87.990738 A**2
The average total solvent displacement= 8.613309 A SD= 3.715057 A
The minimum and maximum total solvent displacements= 1.555845 19.508308 A
Average translational correlation between successive solvent moves= -0.12719
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001326 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13844E-04 0.15425E-04 0.16297E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14227E-04 0.15874E-04 0.15855E-04
Number of crossing to neighboring cells in the current run:
0 30652 30232 29606 107 119 29632 139 124 29763
111 82 83 0 0 83 0 0 29746 117
81 90 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99925 0.94482 ( -57.25 54.13 deg)
Average solvent orientational correlation between start and end= -0.02568 +/- 0.56599 ( -1.47 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1292E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2345E+00 0.2224E+00 0.2258E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3686E+05 kcal/mol
The oldest position is 1659 configurations old for solvent 31 probability of getting stuck= 0.168E+00
N=6800000 E=-.1060182E+04 <E>= -1060.79 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 93 MOV R
E0,E1= 0.000000E+00 0.547793E+02 <E0>,<E1>= 0.0000000E+00 0.1968303E+04 <Us(12,6,1)>= 0.3278 -0.0905 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.79248 kcal/mol
Standard deviation = 15.36529 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.28 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2366 SD= 0.3627 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2366 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2367 kcal/mol
Solute-solvent energy contributions: 0.32776E+00 (1/r**12) -0.90451E-01 (1/r**6) -0.66802E-03 (1/r) kcal/mol
Pressure= 0.527004E+03 atm Virial sum= 0.119789E+03 kcal/mol/A Solute virial sum= 0.529274E-15 kcal/mol/A
Virial sum components= 0.336269E+02 0.432299E+02 0.429320E+02
Solute virial sum components: 0.282615E-16 0.104199E-15 0.396814E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11456E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19683E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6800000 is 0.921314E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.632700 -2.407710 -0.011855 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 43252
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.610 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 8)
The smallest, largest and mean solvent acceptance rates= 0.30841 0.35060 0.32920
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002618 A ; 0.11331 degrees
The total displacement of the solvent system= 98.550156 A
The average solvent displacement square= 89.102142 A**2
The average total solvent displacement= 8.625292 A SD= 3.834903 A
The minimum and maximum total solvent displacements= 1.613951 20.033400 A
Average translational correlation between successive solvent moves= -0.12718
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001311 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13785E-04 0.15446E-04 0.16155E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14283E-04 0.15955E-04 0.15722E-04
Number of crossing to neighboring cells in the current run:
0 30970 30638 30075 112 124 30084 146 137 30247
111 82 83 0 0 83 0 0 30178 117
81 90 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99659 0.99798 ( -57.10 57.18 deg)
Average solvent orientational correlation between start and end= -0.02478 +/- 0.60368 ( -1.42 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1294E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2350E+00 0.2279E+00 0.2326E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3694E+05 kcal/mol
The oldest position is 1481 configurations old for solvent 8 probability of getting stuck= 0.335E+00
N=6900000 E=-.1066734E+04 <E>= -1060.71 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 17 MOV R
E0,E1= 0.000000E+00 0.128688E+05 <E0>,<E1>= 0.0000000E+00 0.1964190E+04 <Us(12,6,1)>= 0.3271 -0.0902 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.71305 kcal/mol
Standard deviation = 15.32336 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2361 SD= 0.3619 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2361 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2362 kcal/mol
Solute-solvent energy contributions: 0.32707E+00 (1/r**12) -0.90231E-01 (1/r**6) -0.69838E-03 (1/r) kcal/mol
Pressure= 0.524237E+03 atm Virial sum= 0.120177E+03 kcal/mol/A Solute virial sum= -0.494573E-12 kcal/mol/A
Virial sum components= 0.338762E+02 0.434972E+02 0.428033E+02
Solute virial sum components: -0.226113E-12 0.494931E-15 -0.268955E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11416E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19642E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 6900000 is 0.919405E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.608280 -2.401840 -0.012393 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 43886
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.611 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 59)
The smallest, largest and mean solvent acceptance rates= 0.30910 0.35088 0.32921
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002561 A ; 0.11229 degrees
The total displacement of the solvent system= 101.586311 A
The average solvent displacement square= 94.676865 A**2
The average total solvent displacement= 8.913778 A SD= 3.901464 A
The minimum and maximum total solvent displacements= 1.684189 19.061880 A
Average translational correlation between successive solvent moves= -0.12717
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001283 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14636E-04 0.16598E-04 0.17876E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14562E-04 0.16121E-04 0.16103E-04
Number of crossing to neighboring cells in the current run:
0 31383 31119 30414 114 126 30476 149 148 30687
111 83 83 0 0 83 0 0 30670 119
81 90 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99451 0.99998 ( -56.98 57.29 deg)
Average solvent orientational correlation between start and end= -0.04796 +/- 0.57093 ( -2.75 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1241E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2322E+00 0.2197E+00 0.2176E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3542E+05 kcal/mol
The oldest position is 2674 configurations old for solvent 71 probability of getting stuck= 0.502E-02
N=7000000 E=-.1081402E+04 <E>= -1060.76 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 5 MOV A
E0,E1= 0.000000E+00 0.171361E+02 <E0>,<E1>= 0.0000000E+00 0.1946566E+04 <Us(12,6,1)>= 0.3242 -0.0896 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.75556 kcal/mol
Standard deviation = 15.31476 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.19 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2338 SD= 0.3609 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2338 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2339 kcal/mol
Solute-solvent energy contributions: 0.32416E+00 (1/r**12) -0.89629E-01 (1/r**6) -0.68442E-03 (1/r) kcal/mol
Pressure= 0.531316E+03 atm Virial sum= 0.119185E+03 kcal/mol/A Solute virial sum= 0.112187E-14 kcal/mol/A
Virial sum components= 0.337872E+02 0.434536E+02 0.419441E+02
Solute virial sum components: -0.107734E-15 0.652205E-15 0.577396E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11296E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19466E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7000000 is 0.910697E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.504951 -2.385831 -0.012146 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 44542
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.611 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 70)
The smallest, largest and mean solvent acceptance rates= 0.30898 0.35085 0.32916
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002493 A ; 0.10958 degrees
The total displacement of the solvent system= 101.257843 A
The average solvent displacement square= 94.065605 A**2
The average total solvent displacement= 8.867307 A SD= 3.928928 A
The minimum and maximum total solvent displacements= 0.720365 18.859766 A
Average translational correlation between successive solvent moves= -0.12720
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001248 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14194E-04 0.15811E-04 0.17375E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14647E-04 0.16247E-04 0.16107E-04
Number of crossing to neighboring cells in the current run:
0 31819 31446 30682 120 133 30646 159 150 31042
113 86 83 0 0 83 0 0 30997 119
83 90 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98994 0.97308 ( -56.72 55.75 deg)
Average solvent orientational correlation between start and end= -0.04322 +/- 0.57470 ( -2.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1263E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2127E+00 0.2231E+00 0.2263E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3605E+05 kcal/mol
The oldest position is 1968 configurations old for solvent 70 probability of getting stuck= 0.539E-01
N=7100000 E=-.1047712E+04 <E>= -1060.85 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 83 MOV A
E0,E1= 0.000000E+00 0.782184E+03 <E0>,<E1>= 0.0000000E+00 0.1930263E+04 <Us(12,6,1)>= 0.3215 -0.0891 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.84914 kcal/mol
Standard deviation = 15.37319 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2317 SD= 0.3593 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2317 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2317 kcal/mol
Solute-solvent energy contributions: 0.32147E+00 (1/r**12) -0.89138E-01 (1/r**6) -0.67694E-03 (1/r) kcal/mol
Pressure= 0.523363E+03 atm Virial sum= 0.120299E+03 kcal/mol/A Solute virial sum= -0.342599E-13 kcal/mol/A
Virial sum components= 0.345537E+02 0.434960E+02 0.422494E+02
Solute virial sum components: -0.245444E-13 -0.647302E-15 -0.906816E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11180E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19303E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7100000 is 0.902487E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.409630 -2.372745 -0.012013 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 45180
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 32)
The smallest, largest and mean solvent acceptance rates= 0.30918 0.35060 0.32920
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002512 A ; 0.10955 degrees
The total displacement of the solvent system= 104.051514 A
The average solvent displacement square= 99.327675 A**2
The average total solvent displacement= 9.136757 A SD= 3.980873 A
The minimum and maximum total solvent displacements= 1.634457 19.945940 A
Average translational correlation between successive solvent moves= -0.12717
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001258 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14995E-04 0.16833E-04 0.18412E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14814E-04 0.16440E-04 0.16344E-04
Number of crossing to neighboring cells in the current run:
0 32237 31954 30903 127 136 30873 162 151 31368
113 86 83 0 0 83 0 0 31343 119
83 90 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96657 0.96960 ( -55.38 55.55 deg)
Average solvent orientational correlation between start and end= -0.01005 +/- 0.59978 ( -0.58 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1203E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2177E+00 0.2164E+00 0.2120E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3434E+05 kcal/mol
The oldest position is 2012 configurations old for solvent 70 probability of getting stuck= 0.538E-01
N=7200000 E=-.1069011E+04 <E>= -1061.01 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 94 MOV A
E0,E1= 0.000000E+00 0.492891E+04 <E0>,<E1>= 0.0000000E+00 0.1966178E+04 <Us(12,6,1)>= 0.3273 -0.0898 -0.0007
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.00808 kcal/mol
Standard deviation = 15.39760 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.33 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2369 SD= 0.3651 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2369 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2369 kcal/mol
Solute-solvent energy contributions: 0.32734E+00 (1/r**12) -0.89795E-01 (1/r**6) -0.66014E-03 (1/r) kcal/mol
Pressure= 0.526511E+03 atm Virial sum= 0.119858E+03 kcal/mol/A Solute virial sum= -0.268668E-12 kcal/mol/A
Virial sum components= 0.346049E+02 0.434054E+02 0.418477E+02
Solute virial sum components: -0.217210E-12 -0.305027E-14 -0.484086E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11466E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19662E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7200000 is 0.921595E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.617908 -2.390247 -0.011715 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 45775
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.30837 0.35025 0.32908
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002379 A ; 0.10426 degrees
The total displacement of the solvent system= 105.314507 A
The average solvent displacement square= 101.753632 A**2
The average total solvent displacement= 9.274189 A SD= 3.967751 A
The minimum and maximum total solvent displacements= 1.813159 20.274330 A
Average translational correlation between successive solvent moves= -0.12716
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001191 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15162E-04 0.17552E-04 0.18656E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15131E-04 0.16764E-04 0.16787E-04
Number of crossing to neighboring cells in the current run:
0 32560 32318 31260 127 137 31285 165 154 31631
113 90 83 0 0 83 0 0 31735 124
86 90 1 0 84 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98965 0.98525 ( -56.70 56.45 deg)
Average solvent orientational correlation between start and end= 0.04812 +/- 0.59465 ( 2.76 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1236E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2236E+00 0.2185E+00 0.2099E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3527E+05 kcal/mol
The oldest position is 2155 configurations old for solvent 91 probability of getting stuck= 0.366E-01
N=7300000 E=-.1049829E+04 <E>= -1061.04 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 95 MOV R
E0,E1= 0.000000E+00 0.190685E+04 <E0>,<E1>= 0.0000000E+00 0.1951997E+04 <Us(12,6,1)>= 0.3250 -0.0896 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.04476 kcal/mol
Standard deviation = 15.34577 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2348 SD= 0.3635 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2348 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2349 kcal/mol
Solute-solvent energy contributions: 0.32503E+00 (1/r**12) -0.89557E-01 (1/r**6) -0.63935E-03 (1/r) kcal/mol
Pressure= 0.526457E+03 atm Virial sum= 0.119866E+03 kcal/mol/A Solute virial sum= -0.528729E-13 kcal/mol/A
Virial sum components= 0.340251E+02 0.434927E+02 0.423478E+02
Solute virial sum components: 0.549458E-15 -0.188892E-13 -0.345332E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11372E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19520E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7300000 is 0.914049E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.535743 -2.383904 -0.011346 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46413
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 17)
The smallest, largest and mean solvent acceptance rates= 0.30879 0.35151 0.32908
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002426 A ; 0.10572 degrees
The total displacement of the solvent system= 104.979706 A
The average solvent displacement square= 101.107689 A**2
The average total solvent displacement= 9.198873 A SD= 4.060595 A
The minimum and maximum total solvent displacements= 0.492700 20.614826 A
Average translational correlation between successive solvent moves= -0.12708
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001215 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14721E-04 0.16903E-04 0.17830E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15232E-04 0.16839E-04 0.16908E-04
Number of crossing to neighboring cells in the current run:
0 32794 32610 31712 128 141 31764 167 159 31884
114 90 85 0 0 89 0 0 32086 125
89 93 1 0 85 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97249 0.98182 ( -55.72 56.25 deg)
Average solvent orientational correlation between start and end= -0.00083 +/- 0.60461 ( -0.05 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1202E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2155E+00 0.2087E+00 0.2139E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3429E+05 kcal/mol
The oldest position is 1828 configurations old for solvent 84 probability of getting stuck= 0.116E+00
N=7400000 E=-.1077716E+04 <E>= -1061.12 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 74 MOV A
E0,E1= 0.000000E+00 0.761717E+02 <E0>,<E1>= 0.0000000E+00 0.1940006E+04 <Us(12,6,1)>= 0.3231 -0.0893 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.12493 kcal/mol
Standard deviation = 15.31274 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.19 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2331 SD= 0.3618 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2331 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2332 kcal/mol
Solute-solvent energy contributions: 0.32306E+00 (1/r**12) -0.89307E-01 (1/r**6) -0.62708E-03 (1/r) kcal/mol
Pressure= 0.531632E+03 atm Virial sum= 0.119141E+03 kcal/mol/A Solute virial sum= 0.620275E-15 kcal/mol/A
Virial sum components= 0.332866E+02 0.434504E+02 0.424035E+02
Solute virial sum components: 0.205468E-15 0.324871E-15 0.899357E-16
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11276E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19400E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7400000 is 0.907771E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.466075 -2.377239 -0.011128 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 47053
Number of full round-off error eliminations= 2
Number of geometry improvement trys= 2 failures= 0
Maximum solvent acceptance rate= 0.611 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.30910 0.35137 0.32902
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002358 A ; 0.10301 degrees
The total displacement of the solvent system= 105.532173 A
The average solvent displacement square= 102.174683 A**2
The average total solvent displacement= 9.248670 A SD= 4.078823 A
The minimum and maximum total solvent displacements= 0.913036 20.828249 A
Average translational correlation between successive solvent moves= -0.12717
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001181 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14640E-04 0.16754E-04 0.17905E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15311E-04 0.16943E-04 0.16922E-04
Number of crossing to neighboring cells in the current run:
0 33103 32880 31873 128 142 31945 167 159 32095
114 90 85 0 0 89 0 0 32359 125
89 93 1 0 85 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99709 0.98918 ( -57.13 56.68 deg)
Average solvent orientational correlation between start and end= 0.01572 +/- 0.65523 ( 0.90 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1214E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2207E+00 0.2106E+00 0.2137E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3464E+05 kcal/mol
The oldest position is 1444 configurations old for solvent 67 probability of getting stuck= 0.336E+00
N=7500000 E=-.1057859E+04 <E>= -1061.04 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 45 MOV R
E0,E1= 0.000000E+00 0.274599E+03 <E0>,<E1>= 0.0000000E+00 0.1926835E+04 <Us(12,6,1)>= 0.3209 -0.0890 -0.0006
Accumulators are refreshed at Nmc= 7500000 Energy changes: total=-0.151E-02 solute-solvent= 0.728E-10 solvent-solvent=-0.159E-02
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.03679 kcal/mol
Standard deviation = 15.28469 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.15 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2313 SD= 0.3602 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2313 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2313 kcal/mol
Solute-solvent energy contributions: 0.32090E+00 (1/r**12) -0.88994E-01 (1/r**6) -0.62899E-03 (1/r) kcal/mol
Pressure= 0.536972E+03 atm Virial sum= 0.118392E+03 kcal/mol/A Solute virial sum= -0.557715E-14 kcal/mol/A
Virial sum components= 0.327869E+02 0.434635E+02 0.421420E+02
Solute virial sum components: -0.340590E-14 -0.232409E-14 0.152841E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11182E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19268E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7500000 is 0.900933E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.389409 -2.368919 -0.011162 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 47688
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 44)
The smallest, largest and mean solvent acceptance rates= 0.30887 0.35126 0.32903
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002353 A ; 0.10352 degrees
The total displacement of the solvent system= 107.704697 A
The average solvent displacement square= 106.424789 A**2
The average total solvent displacement= 9.405627 A SD= 4.237803 A
The minimum and maximum total solvent displacements= 1.024212 21.046974 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001178 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15468E-04 0.17431E-04 0.18889E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15602E-04 0.17074E-04 0.17210E-04
Number of crossing to neighboring cells in the current run:
0 33426 33204 32246 128 142 32431 167 162 32328
118 93 85 0 0 89 0 0 32614 129
92 94 1 0 85 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99802 0.99638 ( -57.18 57.09 deg)
Average solvent orientational correlation between start and end= 0.04329 +/- 0.62131 ( 2.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1197E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2014E+00 0.2108E+00 0.2079E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3417E+05 kcal/mol
The oldest position is 1702 configurations old for solvent 44 probability of getting stuck= 0.168E+00
N=7600000 E=-.1051009E+04 <E>= -1060.86 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 52 MOV A
E0,E1= 0.000000E+00 0.744358E+03 <E0>,<E1>= 0.0000000E+00 0.1907951E+04 <Us(12,6,1)>= 0.3178 -0.0884 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.86250 kcal/mol
Standard deviation = 15.32250 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2287 SD= 0.3588 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2287 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2288 kcal/mol
Solute-solvent energy contributions: 0.31779E+00 (1/r**12) -0.88408E-01 (1/r**6) -0.64091E-03 (1/r) kcal/mol
Pressure= 0.533318E+03 atm Virial sum= 0.118904E+03 kcal/mol/A Solute virial sum= -0.250528E-13 kcal/mol/A
Virial sum components= 0.333362E+02 0.433714E+02 0.421967E+02
Solute virial sum components: -0.769469E-14 -0.419114E-14 -0.131670E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11059E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19080E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7600000 is 0.891423E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.278937 -2.353331 -0.011374 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 48398
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.613 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 21)
The smallest, largest and mean solvent acceptance rates= 0.30836 0.35052 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002371 A ; 0.10297 degrees
The total displacement of the solvent system= 108.078018 A
The average solvent displacement square= 107.163841 A**2
The average total solvent displacement= 9.499571 A SD= 4.113636 A
The minimum and maximum total solvent displacements= 1.537436 20.246531 A
Average translational correlation between successive solvent moves= -0.12703
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001188 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15309E-04 0.17202E-04 0.18159E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15698E-04 0.17226E-04 0.17252E-04
Number of crossing to neighboring cells in the current run:
0 33884 33725 32870 129 145 33077 168 165 32713
131 98 87 0 0 91 0 0 33051 137
101 95 1 0 86 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99670 0.96948 ( -57.11 55.55 deg)
Average solvent orientational correlation between start and end= 0.03894 +/- 0.57655 ( 2.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1140E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1914E+00 0.1935E+00 0.2050E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3252E+05 kcal/mol
The oldest position is 2176 configurations old for solvent 21 probability of getting stuck= 0.365E-01
N=7700000 E=-.1047863E+04 <E>= -1060.72 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 91 MOV R
E0,E1= 0.000000E+00 0.104580E+05 <E0>,<E1>= 0.0000000E+00 0.1904886E+04 <Us(12,6,1)>= 0.3173 -0.0884 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.71510 kcal/mol
Standard deviation = 15.32601 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2282 SD= 0.3577 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2283 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2283 kcal/mol
Solute-solvent energy contributions: 0.31730E+00 (1/r**12) -0.88411E-01 (1/r**6) -0.64105E-03 (1/r) kcal/mol
Pressure= 0.537375E+03 atm Virial sum= 0.118336E+03 kcal/mol/A Solute virial sum= -0.279108E-12 kcal/mol/A
Virial sum components= 0.332075E+02 0.428569E+02 0.422715E+02
Solute virial sum components: -0.219623E-14 -0.221178E-13 -0.254794E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11033E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19049E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7700000 is 0.889662E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.261401 -2.353402 -0.011376 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 49075
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 15 c= -5.6 0.7 6.2 Eb= -20.496 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.30771 0.34976 0.32916
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002315 A ; 0.10150 degrees
The total displacement of the solvent system= 109.560410 A
The average solvent displacement square= 110.123703 A**2
The average total solvent displacement= 9.633661 A SD= 4.161283 A
The minimum and maximum total solvent displacements= 1.570300 20.400858 A
Average translational correlation between successive solvent moves= -0.12704
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001159 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15584E-04 0.17519E-04 0.17717E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15813E-04 0.17338E-04 0.17455E-04
Number of crossing to neighboring cells in the current run:
0 34201 34019 33210 130 145 33469 169 167 33014
131 98 87 0 0 93 0 0 33339 137
101 98 1 0 89 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98718 0.99266 ( -56.56 56.88 deg)
Average solvent orientational correlation between start and end= 0.02582 +/- 0.60312 ( 1.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1116E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1997E+00 0.1899E+00 0.2041E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3185E+05 kcal/mol
The oldest position is 3027 configurations old for solvent 41 probability of getting stuck= 0.152E-02
N=7800000 E=-.1048040E+04 <E>= -1060.68 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 25 MOV R
E0,E1= 0.000000E+00 0.144364E+04 <E0>,<E1>= 0.0000000E+00 0.1896134E+04 <Us(12,6,1)>= 0.3159 -0.0883 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.68359 kcal/mol
Standard deviation = 15.29376 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.16 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2269 SD= 0.3566 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2270 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2270 kcal/mol
Solute-solvent energy contributions: 0.31587E+00 (1/r**12) -0.88324E-01 (1/r**6) -0.60780E-03 (1/r) kcal/mol
Pressure= 0.536183E+03 atm Virial sum= 0.118503E+03 kcal/mol/A Solute virial sum= -0.366297E-13 kcal/mol/A
Virial sum components= 0.337640E+02 0.425942E+02 0.421447E+02
Solute virial sum components: -0.364634E-15 -0.366020E-14 -0.326049E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10955E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.18961E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7800000 is 0.884904E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.210921 -2.351092 -0.010786 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 49706
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 24)
The smallest, largest and mean solvent acceptance rates= 0.30776 0.34940 0.32919
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002285 A ; 0.09993 degrees
The total displacement of the solvent system= 109.738197 A
The average solvent displacement square= 110.481400 A**2
The average total solvent displacement= 9.644247 A SD= 4.179701 A
The minimum and maximum total solvent displacements= 1.280249 22.001034 A
Average translational correlation between successive solvent moves= -0.12708
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001144 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15367E-04 0.17445E-04 0.17173E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16031E-04 0.17468E-04 0.17549E-04
Number of crossing to neighboring cells in the current run:
0 34454 34275 33586 133 152 33853 172 169 33238
131 98 87 0 0 93 0 0 33580 137
101 98 1 0 89 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99639 0.99182 ( -57.09 56.83 deg)
Average solvent orientational correlation between start and end= 0.02076 +/- 0.58639 ( 1.19 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1111E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1921E+00 0.1916E+00 0.2170E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3171E+05 kcal/mol
The oldest position is 1253 configurations old for solvent 7 probability of getting stuck= 0.597E+00
N=7900000 E=-.1056014E+04 <E>= -1060.61 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 8 MOV A
E0,E1= 0.000000E+00 0.191631E+04 <E0>,<E1>= 0.0000000E+00 0.1901927E+04 <Us(12,6,1)>= 0.3168 -0.0886 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.61306 kcal/mol
Standard deviation = 15.25809 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.10 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2276 SD= 0.3555 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2276 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2276 kcal/mol
Solute-solvent energy contributions: 0.31684E+00 (1/r**12) -0.88617E-01 (1/r**6) -0.61432E-03 (1/r) kcal/mol
Pressure= 0.534247E+03 atm Virial sum= 0.118774E+03 kcal/mol/A Solute virial sum= -0.514060E-13 kcal/mol/A
Virial sum components= 0.340391E+02 0.426079E+02 0.421272E+02
Solute virial sum components: -0.278869E-13 -0.638813E-14 -0.171310E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.10990E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19019E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 7900000 is 0.887548E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.245264 -2.358879 -0.010902 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 50300
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 8 (for solvent 62)
The smallest, largest and mean solvent acceptance rates= 0.30809 0.34934 0.32923
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002258 A ; 0.09892 degrees
The total displacement of the solvent system= 111.996262 A
The average solvent displacement square= 115.074883 A**2
The average total solvent displacement= 9.866006 A SD= 4.211509 A
The minimum and maximum total solvent displacements= 1.919758 21.427855 A
Average translational correlation between successive solvent moves= -0.12706
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001131 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15944E-04 0.18157E-04 0.18726E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16158E-04 0.17607E-04 0.18026E-04
Number of crossing to neighboring cells in the current run:
0 34820 34655 33888 133 158 34194 175 169 33553
135 101 87 0 0 93 0 0 33969 138
103 98 1 0 89 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97187 0.96403 ( -55.68 55.24 deg)
Average solvent orientational correlation between start and end= 0.02962 +/- 0.56466 ( 1.70 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1093E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1954E+00 0.1889E+00 0.2006E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3120E+05 kcal/mol
The oldest position is 1371 configurations old for solvent 107 probability of getting stuck= 0.456E+00
N=8000000 E=-.1044211E+04 <E>= -1060.48 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 83 MOV A
E0,E1= 0.000000E+00 0.186005E+04 <E0>,<E1>= 0.0000000E+00 0.1929432E+04 <Us(12,6,1)>= 0.3213 -0.0890 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.48128 kcal/mol
Standard deviation = 15.26060 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.11 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2317 SD= 0.3612 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2318 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2318 kcal/mol
Solute-solvent energy contributions: 0.32132E+00 (1/r**12) -0.88955E-01 (1/r**6) -0.61546E-03 (1/r) kcal/mol
Pressure= 0.530876E+03 atm Virial sum= 0.119246E+03 kcal/mol/A Solute virial sum= -0.490613E-13 kcal/mol/A
Virial sum components= 0.346465E+02 0.426080E+02 0.419919E+02
Solute virial sum components: -0.283335E-13 -0.195099E-13 -0.121794E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11176E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19294E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8000000 is 0.902530E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.404115 -2.367892 -0.010922 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 50953
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 62)
The smallest, largest and mean solvent acceptance rates= 0.30920 0.34937 0.32928
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002248 A ; 0.09779 degrees
The total displacement of the solvent system= 111.631096 A
The average solvent displacement square= 114.325699 A**2
The average total solvent displacement= 9.852557 A SD= 4.153651 A
The minimum and maximum total solvent displacements= 2.049073 20.566488 A
Average translational correlation between successive solvent moves= -0.12715
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001126 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15510E-04 0.17479E-04 0.16753E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16227E-04 0.17698E-04 0.18190E-04
Number of crossing to neighboring cells in the current run:
0 35228 35030 34083 133 158 34413 175 169 33821
135 103 87 0 0 93 0 0 34256 140
104 98 1 0 91 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93984 0.97157 ( -53.85 55.67 deg)
Average solvent orientational correlation between start and end= 0.03663 +/- 0.60869 ( 2.10 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1047E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1879E+00 0.1891E+00 0.1926E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2989E+05 kcal/mol
The oldest position is 2102 configurations old for solvent 21 probability of getting stuck= 0.363E-01
N=8100000 E=-.1058613E+04 <E>= -1060.37 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 105 MOV R
E0,E1= 0.000000E+00 0.202980E+04 <E0>,<E1>= 0.0000000E+00 0.1931470E+04 <Us(12,6,1)>= 0.3217 -0.0890 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.36716 kcal/mol
Standard deviation = 15.25532 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.10 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2320 SD= 0.3600 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2320 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2321 kcal/mol
Solute-solvent energy contributions: 0.32165E+00 (1/r**12) -0.89007E-01 (1/r**6) -0.62001E-03 (1/r) kcal/mol
Pressure= 0.530710E+03 atm Virial sum= 0.119270E+03 kcal/mol/A Solute virial sum= -0.704817E-13 kcal/mol/A
Virial sum components= 0.348087E+02 0.427861E+02 0.416749E+02
Solute virial sum components: -0.285366E-13 -0.356069E-13 -0.633818E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11191E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19315E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8100000 is 0.903572E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.415998 -2.369273 -0.011003 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 51571
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 8)
The smallest, largest and mean solvent acceptance rates= 0.30992 0.34902 0.32932
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002197 A ; 0.09566 degrees
The total displacement of the solvent system= 110.759666 A
The average solvent displacement square= 112.547737 A**2
The average total solvent displacement= 9.778352 A SD= 4.114799 A
The minimum and maximum total solvent displacements= 1.419589 20.772903 A
Average translational correlation between successive solvent moves= -0.12707
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001101 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15167E-04 0.16619E-04 0.15474E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16368E-04 0.17611E-04 0.17956E-04
Number of crossing to neighboring cells in the current run:
0 35711 35476 34368 133 158 34723 175 169 34157
135 103 88 0 0 93 0 0 34631 140
104 98 1 0 91 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96461 0.97856 ( -55.27 56.07 deg)
Average solvent orientational correlation between start and end= 0.05035 +/- 0.58444 ( 2.88 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1069E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1861E+00 0.1890E+00 0.1907E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3050E+05 kcal/mol
The oldest position is 2019 configurations old for solvent 8 probability of getting stuck= 0.536E-01
N=8200000 E=-.1068723E+04 <E>= -1060.34 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.23 a=0.33 m= 77 MOV R
E0,E1= 0.000000E+00 0.357368E+04 <E0>,<E1>= 0.0000000E+00 0.1938916E+04 <Us(12,6,1)>= 0.3229 -0.0892 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.34417 kcal/mol
Standard deviation = 15.22573 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2330 SD= 0.3615 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2330 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2331 kcal/mol
Solute-solvent energy contributions: 0.32288E+00 (1/r**12) -0.89236E-01 (1/r**6) -0.62293E-03 (1/r) kcal/mol
Pressure= 0.527678E+03 atm Virial sum= 0.119694E+03 kcal/mol/A Solute virial sum= -0.974065E-13 kcal/mol/A
Virial sum components= 0.351156E+02 0.428353E+02 0.417436E+02
Solute virial sum components: -0.166005E-13 -0.175146E-13 -0.632914E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11230E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19389E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8200000 is 0.907312E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.459547 -2.375372 -0.011054 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 52224
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 21)
The smallest, largest and mean solvent acceptance rates= 0.31043 0.34931 0.32938
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002187 A ; 0.09482 degrees
The total displacement of the solvent system= 109.626793 A
The average solvent displacement square= 110.257195 A**2
The average total solvent displacement= 9.621055 A SD= 4.206246 A
The minimum and maximum total solvent displacements= 0.907900 21.318523 A
Average translational correlation between successive solvent moves= -0.12702
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001096 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14475E-04 0.15763E-04 0.13890E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16287E-04 0.17457E-04 0.17766E-04
Number of crossing to neighboring cells in the current run:
0 36077 35873 34740 136 159 35101 175 171 34412
135 103 88 0 0 94 0 0 34881 140
104 98 1 0 91 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98056 0.99150 ( -56.18 56.81 deg)
Average solvent orientational correlation between start and end= 0.03322 +/- 0.59568 ( 1.90 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1063E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1862E+00 0.1949E+00 0.1961E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3033E+05 kcal/mol
The oldest position is 2019 configurations old for solvent 86 probability of getting stuck= 0.535E-01
N=8300000 E=-.1055454E+04 <E>= -1060.38 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 61 MOV R
E0,E1= 0.000000E+00 0.770897E+04 <E0>,<E1>= 0.0000000E+00 0.1958104E+04 <Us(12,6,1)>= 0.3260 -0.0898 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.38389 kcal/mol
Standard deviation = 15.19054 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 12.00 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2356 SD= 0.3631 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2356 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2356 kcal/mol
Solute-solvent energy contributions: 0.32604E+00 (1/r**12) -0.89789E-01 (1/r**6) -0.63971E-03 (1/r) kcal/mol
Pressure= 0.529433E+03 atm Virial sum= 0.119449E+03 kcal/mol/A Solute virial sum= -0.170065E-12 kcal/mol/A
Virial sum components= 0.351128E+02 0.427797E+02 0.415561E+02
Solute virial sum components: 0.325113E-14 -0.954144E-13 -0.779020E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11351E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19581E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8300000 is 0.917020E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.571644 -2.390093 -0.011352 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 52870
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.31144 0.34927 0.32938
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002131 A ; 0.09294 degrees
The total displacement of the solvent system= 111.177490 A
The average solvent displacement square= 113.398476 A**2
The average total solvent displacement= 9.806985 A SD= 4.149882 A
The minimum and maximum total solvent displacements= 0.516436 21.901974 A
Average translational correlation between successive solvent moves= -0.12702
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001067 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14778E-04 0.16136E-04 0.15047E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16242E-04 0.17314E-04 0.17750E-04
Number of crossing to neighboring cells in the current run:
0 36348 36166 35146 137 159 35451 175 171 34654
135 103 89 0 0 94 0 0 35139 145
106 98 1 0 91 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96318 0.99852 ( -55.19 57.21 deg)
Average solvent orientational correlation between start and end= -0.00248 +/- 0.56252 ( -0.14 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1055E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1901E+00 0.1804E+00 0.1908E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3010E+05 kcal/mol
The oldest position is 1421 configurations old for solvent 1 probability of getting stuck= 0.334E+00
N=8400000 E=-.1074655E+04 <E>= -1060.38 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 9 MOV A
E0,E1= 0.000000E+00 0.259340E+04 <E0>,<E1>= 0.0000000E+00 0.1980764E+04 <Us(12,6,1)>= 0.3297 -0.0902 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.37830 kcal/mol
Standard deviation = 15.16052 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.95 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2389 SD= 0.3658 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2389 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2390 kcal/mol
Solute-solvent energy contributions: 0.32974E+00 (1/r**12) -0.90184E-01 (1/r**6) -0.63208E-03 (1/r) kcal/mol
Pressure= 0.538162E+03 atm Virial sum= 0.118226E+03 kcal/mol/A Solute virial sum= -0.730639E-13 kcal/mol/A
Virial sum components= 0.348482E+02 0.423442E+02 0.410332E+02
Solute virial sum components: -0.848010E-14 -0.196763E-13 -0.449075E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11577E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19808E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8400000 is 0.929115E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.702970 -2.400599 -0.011217 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 53474
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 73)
The smallest, largest and mean solvent acceptance rates= 0.31164 0.34888 0.32931
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002069 A ; 0.08993 degrees
The total displacement of the solvent system= 112.129562 A
The average solvent displacement square= 115.348976 A**2
The average total solvent displacement= 9.866445 A SD= 4.242906 A
The minimum and maximum total solvent displacements= 1.073352 21.620480 A
Average translational correlation between successive solvent moves= -0.12706
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001036 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15064E-04 0.16264E-04 0.15207E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16315E-04 0.17218E-04 0.17454E-04
Number of crossing to neighboring cells in the current run:
0 36660 36410 35642 137 159 35870 175 171 35026
137 103 93 0 0 95 0 0 35584 145
107 98 1 0 94 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99830 0.99982 ( -57.20 57.29 deg)
Average solvent orientational correlation between start and end= 0.00670 +/- 0.58121 ( 0.38 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1085E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1934E+00 0.1796E+00 0.1855E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3096E+05 kcal/mol
The oldest position is 2109 configurations old for solvent 73 probability of getting stuck= 0.363E-01
N=8500000 E=-.1076547E+04 <E>= -1060.40 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 105 MOV R
E0,E1= 0.000000E+00 0.266360E+04 <E0>,<E1>= 0.0000000E+00 0.1990497E+04 <Us(12,6,1)>= 0.3313 -0.0905 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.40316 kcal/mol
Standard deviation = 15.15795 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.95 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2402 SD= 0.3657 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2403 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2403 kcal/mol
Solute-solvent energy contributions: 0.33134E+00 (1/r**12) -0.90485E-01 (1/r**6) -0.61766E-03 (1/r) kcal/mol
Pressure= 0.540025E+03 atm Virial sum= 0.117965E+03 kcal/mol/A Solute virial sum= -0.790831E-13 kcal/mol/A
Virial sum components= 0.348282E+02 0.423360E+02 0.408004E+02
Solute virial sum components: -0.224075E-13 -0.441712E-14 -0.522585E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11632E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19905E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8500000 is 0.934032E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.759899 -2.408615 -0.010961 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 54056
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 78)
The smallest, largest and mean solvent acceptance rates= 0.31271 0.34837 0.32928
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002064 A ; 0.09007 degrees
The total displacement of the solvent system= 112.856247 A
The average solvent displacement square= 116.848923 A**2
The average total solvent displacement= 9.924860 A SD= 4.283232 A
The minimum and maximum total solvent displacements= 0.944352 20.977943 A
Average translational correlation between successive solvent moves= -0.12708
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001034 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15062E-04 0.16235E-04 0.15128E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16277E-04 0.17103E-04 0.17369E-04
Number of crossing to neighboring cells in the current run:
0 36884 36691 35968 138 159 36240 176 171 35285
137 103 93 0 0 95 0 0 35898 145
107 98 1 0 94 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98154 0.99927 ( -56.24 57.25 deg)
Average solvent orientational correlation between start and end= 0.04902 +/- 0.60450 ( 2.81 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1035E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1790E+00 0.1814E+00 0.1853E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2954E+05 kcal/mol
The oldest position is 2063 configurations old for solvent 78 probability of getting stuck= 0.537E-01
N=8600000 E=-.1054256E+04 <E>= -1060.46 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 75 MOV R
E0,E1= 0.000000E+00 0.188531E+04 <E0>,<E1>= 0.0000000E+00 0.1983984E+04 <Us(12,6,1)>= 0.3303 -0.0905 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.46489 kcal/mol
Standard deviation = 15.13472 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.91 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2392 SD= 0.3645 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2392 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2392 kcal/mol
Solute-solvent energy contributions: 0.33029E+00 (1/r**12) -0.90528E-01 (1/r**6) -0.60645E-03 (1/r) kcal/mol
Pressure= 0.537954E+03 atm Virial sum= 0.118255E+03 kcal/mol/A Solute virial sum= -0.425477E-13 kcal/mol/A
Virial sum components= 0.352960E+02 0.423982E+02 0.405606E+02
Solute virial sum components: 0.280220E-15 -0.363272E-13 -0.650067E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11591E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19840E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8600000 is 0.930227E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.722770 -2.409740 -0.010762 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 54657
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.618 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 26 c= 5.6 -7.3 7.3 Eb= -21.464 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 26)
The smallest, largest and mean solvent acceptance rates= 0.31198 0.34775 0.32928
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002054 A ; 0.08934 degrees
The total displacement of the solvent system= 112.681503 A
The average solvent displacement square= 116.487350 A**2
The average total solvent displacement= 9.881814 A SD= 4.340173 A
The minimum and maximum total solvent displacements= 0.696217 21.657127 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001029 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14740E-04 0.16272E-04 0.15182E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16208E-04 0.16944E-04 0.17170E-04
Number of crossing to neighboring cells in the current run:
0 37174 36963 36233 140 161 36581 177 171 35489
137 103 96 0 0 96 0 0 36087 145
107 100 1 0 94 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93617 0.97859 ( -53.64 56.07 deg)
Average solvent orientational correlation between start and end= -0.00618 +/- 0.55013 ( -0.35 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9903E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1791E+00 0.1844E+00 0.1789E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2826E+05 kcal/mol
The oldest position is 2880 configurations old for solvent 26 probability of getting stuck= 0.226E-02
N=8700000 E=-.1045140E+04 <E>= -1060.41 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 49 MOV R
E0,E1= 0.000000E+00 0.179153E+04 <E0>,<E1>= 0.0000000E+00 0.1994361E+04 <Us(12,6,1)>= 0.3320 -0.0909 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.41245 kcal/mol
Standard deviation = 15.10479 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.86 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2406 SD= 0.3648 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2406 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2406 kcal/mol
Solute-solvent energy contributions: 0.33201E+00 (1/r**12) -0.90880E-01 (1/r**6) -0.56912E-03 (1/r) kcal/mol
Pressure= 0.538467E+03 atm Virial sum= 0.118183E+03 kcal/mol/A Solute virial sum= -0.384851E-13 kcal/mol/A
Virial sum components= 0.352958E+02 0.424627E+02 0.404245E+02
Solute virial sum components: 0.213849E-15 -0.385760E-13 -0.122916E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11667E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19944E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8700000 is 0.935435E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.783580 -2.419127 -0.010100 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 55290
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.619 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 76)
The smallest, largest and mean solvent acceptance rates= 0.31212 0.34692 0.32929
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002036 A ; 0.08922 degrees
The total displacement of the solvent system= 112.732788 A
The average solvent displacement square= 116.593399 A**2
The average total solvent displacement= 9.875772 A SD= 4.366066 A
The minimum and maximum total solvent displacements= 1.897618 21.256580 A
Average translational correlation between successive solvent moves= -0.12708
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001020 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14748E-04 0.15927E-04 0.14696E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16201E-04 0.16751E-04 0.16732E-04
Number of crossing to neighboring cells in the current run:
0 37598 37414 36404 140 161 36913 178 171 35938
137 103 96 0 0 96 0 0 36527 145
108 101 1 0 97 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97713 0.99078 ( -55.99 56.77 deg)
Average solvent orientational correlation between start and end= -0.05511 +/- 0.57078 ( -3.16 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1005E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1789E+00 0.1834E+00 0.1645E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2868E+05 kcal/mol
The oldest position is 1389 configurations old for solvent 76 probability of getting stuck= 0.455E+00
N=8800000 E=-.1053760E+04 <E>= -1060.40 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 74 MOV A
E0,E1= 0.000000E+00 0.431470E+03 <E0>,<E1>= 0.0000000E+00 0.1998091E+04 <Us(12,6,1)>= 0.3326 -0.0911 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.39649 kcal/mol
Standard deviation = 15.08419 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.83 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2410 SD= 0.3639 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2410 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2411 kcal/mol
Solute-solvent energy contributions: 0.33263E+00 (1/r**12) -0.91082E-01 (1/r**6) -0.53157E-03 (1/r) kcal/mol
Pressure= 0.541763E+03 atm Virial sum= 0.117721E+03 kcal/mol/A Solute virial sum= -0.767050E-14 kcal/mol/A
Virial sum components= 0.348537E+02 0.423829E+02 0.404845E+02
Solute virial sum components: -0.740937E-15 -0.627010E-14 -0.659465E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11690E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19981E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8800000 is 0.937179E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.805730 -2.424503 -0.009433 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 55921
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 56)
The smallest, largest and mean solvent acceptance rates= 0.31215 0.34645 0.32924
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001975 A ; 0.08653 degrees
The total displacement of the solvent system= 113.088303 A
The average solvent displacement square= 117.329956 A**2
The average total solvent displacement= 9.891264 A SD= 4.415071 A
The minimum and maximum total solvent displacements= 1.417729 21.311319 A
Average translational correlation between successive solvent moves= -0.12705
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000989 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14623E-04 0.15510E-04 0.14493E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16103E-04 0.16473E-04 0.16290E-04
Number of crossing to neighboring cells in the current run:
0 37841 37757 36699 140 162 37287 178 171 36415
137 103 96 0 0 96 0 0 36965 145
108 101 1 0 97 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99386 0.96176 ( -56.94 55.10 deg)
Average solvent orientational correlation between start and end= -0.02836 +/- 0.56618 ( -1.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9823E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1778E+00 0.1816E+00 0.1658E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2803E+05 kcal/mol
The oldest position is 1319 configurations old for solvent 105 probability of getting stuck= 0.456E+00
N=8900000 E=-.1049255E+04 <E>= -1060.34 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 88 MOV A
E0,E1= 0.000000E+00 0.208146E+04 <E0>,<E1>= 0.0000000E+00 0.2001545E+04 <Us(12,6,1)>= 0.3332 -0.0912 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.33626 kcal/mol
Standard deviation = 15.05288 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.78 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2415 SD= 0.3636 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2415 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2415 kcal/mol
Solute-solvent energy contributions: 0.33320E+00 (1/r**12) -0.91170E-01 (1/r**6) -0.55359E-03 (1/r) kcal/mol
Pressure= 0.539172E+03 atm Virial sum= 0.118084E+03 kcal/mol/A Solute virial sum= -0.474071E-13 kcal/mol/A
Virial sum components= 0.350945E+02 0.425326E+02 0.404570E+02
Solute virial sum components: -0.454972E-14 -0.331736E-13 -0.968379E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11729E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20015E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 8900000 is 0.938920E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.825870 -2.426847 -0.009824 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 56563
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 106)
The smallest, largest and mean solvent acceptance rates= 0.31215 0.34653 0.32926
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002000 A ; 0.08738 degrees
The total displacement of the solvent system= 114.921440 A
The average solvent displacement square= 121.164566 A**2
The average total solvent displacement= 10.024012 A SD= 4.547939 A
The minimum and maximum total solvent displacements= 0.605190 22.396288 A
Average translational correlation between successive solvent moves= -0.12702
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001002 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15018E-04 0.16017E-04 0.16278E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16050E-04 0.16358E-04 0.15993E-04
Number of crossing to neighboring cells in the current run:
0 38217 38038 37093 142 163 37657 178 173 36720
143 105 98 0 0 97 0 0 37249 145
109 103 1 0 97 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99669 0.85831 ( -57.11 49.18 deg)
Average solvent orientational correlation between start and end= -0.01307 +/- 0.50194 ( -0.75 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9670E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1717E+00 0.1722E+00 0.1785E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2759E+05 kcal/mol
The oldest position is 2856 configurations old for solvent 106 probability of getting stuck= 0.226E-02
N=9000000 E=-.1057292E+04 <E>= -1060.30 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.24 a=0.33 m= 92 MOV A
E0,E1= 0.000000E+00 0.832665E+03 <E0>,<E1>= 0.0000000E+00 0.2021557E+04 <Us(12,6,1)>= 0.3365 -0.0915 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.29825 kcal/mol
Standard deviation = 15.02222 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.73 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2444 SD= 0.3659 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2444 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2444 kcal/mol
Solute-solvent energy contributions: 0.33647E+00 (1/r**12) -0.91499E-01 (1/r**6) -0.57584E-03 (1/r) kcal/mol
Pressure= 0.543690E+03 atm Virial sum= 0.117451E+03 kcal/mol/A Solute virial sum= -0.209700E-13 kcal/mol/A
Virial sum components= 0.351886E+02 0.422349E+02 0.400276E+02
Solute virial sum components: -0.870123E-14 -0.556403E-14 -0.670478E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11869E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20216E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9000000 is 0.949597E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.941782 -2.435598 -0.010219 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57190
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 29 c= -1.7 0.8 3.1 Eb= -22.548 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 24 successive rejections)
Solvent 41 c= -1.0 4.9 -0.4 Eb= -18.257 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 23 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 29)
The smallest, largest and mean solvent acceptance rates= 0.31242 0.34628 0.32924
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001951 A ; 0.08530 degrees
The total displacement of the solvent system= 114.458481 A
The average solvent displacement square= 120.190315 A**2
The average total solvent displacement= 10.009342 A SD= 4.472515 A
The minimum and maximum total solvent displacements= 1.179867 21.523745 A
Average translational correlation between successive solvent moves= -0.12699
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000977 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14651E-04 0.15123E-04 0.15411E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16008E-04 0.16116E-04 0.15641E-04
Number of crossing to neighboring cells in the current run:
0 38523 38377 37447 147 167 38080 182 175 36977
143 107 98 0 0 97 0 0 37541 145
109 103 1 0 97 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98490 0.95319 ( -56.43 54.61 deg)
Average solvent orientational correlation between start and end= 0.03119 +/- 0.55147 ( 1.79 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9909E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1733E+00 0.1789E+00 0.1692E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2828E+05 kcal/mol
The oldest position is 2877 configurations old for solvent 29 probability of getting stuck= 0.226E-02
N=9100000 E=-.1062218E+04 <E>= -1060.33 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 5 MOV R
E0,E1= 0.000000E+00 0.108965E+05 <E0>,<E1>= 0.0000000E+00 0.2031831E+04 <Us(12,6,1)>= 0.3381 -0.0917 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.33128 kcal/mol
Standard deviation = 15.01465 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2459 SD= 0.3678 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2459 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2459 kcal/mol
Solute-solvent energy contributions: 0.33814E+00 (1/r**12) -0.91674E-01 (1/r**6) -0.58202E-03 (1/r) kcal/mol
Pressure= 0.546311E+03 atm Virial sum= 0.117084E+03 kcal/mol/A Solute virial sum= -0.228893E-12 kcal/mol/A
Virial sum components= 0.347945E+02 0.422710E+02 0.400183E+02
Solute virial sum components: 0.468405E-14 -0.135029E-12 -0.985485E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11920E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20318E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9100000 is 0.955073E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.001318 -2.440259 -0.010328 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57790
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.31307 0.34692 0.32923
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001930 A ; 0.08432 degrees
The total displacement of the solvent system= 115.277687 A
The average solvent displacement square= 121.916924 A**2
The average total solvent displacement= 10.097631 A SD= 4.467076 A
The minimum and maximum total solvent displacements= 1.047545 21.296352 A
Average translational correlation between successive solvent moves= -0.12700
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000967 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14694E-04 0.15169E-04 0.14786E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15926E-04 0.15966E-04 0.15057E-04
Number of crossing to neighboring cells in the current run:
0 38832 38747 37947 147 168 38454 182 175 37232
143 107 98 0 0 98 0 0 37863 145
109 109 1 0 98 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99997 0.99083 ( -57.29 56.77 deg)
Average solvent orientational correlation between start and end= 0.00576 +/- 0.57917 ( 0.33 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9755E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1698E+00 0.1740E+00 0.1702E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2784E+05 kcal/mol
The oldest position is 1494 configurations old for solvent 81 probability of getting stuck= 0.335E+00
N=9200000 E=-.1049169E+04 <E>= -1060.44 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 98 MOV A
E0,E1= 0.000000E+00 0.105788E+05 <E0>,<E1>= 0.0000000E+00 0.2036516E+04 <Us(12,6,1)>= 0.3389 -0.0918 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.44426 kcal/mol
Standard deviation = 15.01343 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2465 SD= 0.3681 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2466 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2466 kcal/mol
Solute-solvent energy contributions: 0.33891E+00 (1/r**12) -0.91765E-01 (1/r**6) -0.59626E-03 (1/r) kcal/mol
Pressure= 0.550093E+03 atm Virial sum= 0.116554E+03 kcal/mol/A Solute virial sum= -0.258616E-12 kcal/mol/A
Virial sum components= 0.348465E+02 0.417144E+02 0.399931E+02
Solute virial sum components: -0.337954E-13 -0.841220E-14 -0.216408E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11949E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20365E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9200000 is 0.957525E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.028512 -2.442677 -0.010581 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58418
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 103)
The smallest, largest and mean solvent acceptance rates= 0.31387 0.34681 0.32915
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001878 A ; 0.08229 degrees
The total displacement of the solvent system= 115.815590 A
The average solvent displacement square= 123.057350 A**2
The average total solvent displacement= 10.125857 A SD= 4.530382 A
The minimum and maximum total solvent displacements= 0.545786 20.502329 A
Average translational correlation between successive solvent moves= -0.12703
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000941 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14641E-04 0.15108E-04 0.14767E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15845E-04 0.15775E-04 0.14582E-04
Number of crossing to neighboring cells in the current run:
0 39271 39210 38173 147 168 38620 182 175 37438
143 107 98 0 0 98 0 0 38165 145
109 109 1 0 101 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97892 0.99332 ( -56.09 56.91 deg)
Average solvent orientational correlation between start and end= 0.02666 +/- 0.58528 ( 1.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9739E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1748E+00 0.1652E+00 0.1669E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2779E+05 kcal/mol
The oldest position is 1959 configurations old for solvent 40 probability of getting stuck= 0.793E-01
N=9300000 E=-.1053676E+04 <E>= -1060.44 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 4 MOV A
E0,E1= 0.000000E+00 0.101797E+04 <E0>,<E1>= 0.0000000E+00 0.2040845E+04 <Us(12,6,1)>= 0.3396 -0.0919 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.43576 kcal/mol
Standard deviation = 15.00416 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.70 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2472 SD= 0.3674 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2472 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2472 kcal/mol
Solute-solvent energy contributions: 0.33962E+00 (1/r**12) -0.91910E-01 (1/r**6) -0.56071E-03 (1/r) kcal/mol
Pressure= 0.550493E+03 atm Virial sum= 0.116498E+03 kcal/mol/A Solute virial sum= -0.180901E-13 kcal/mol/A
Virial sum components= 0.347583E+02 0.416299E+02 0.401098E+02
Solute virial sum components: -0.373374E-15 -0.573244E-14 -0.119842E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11972E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20408E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9300000 is 0.959736E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.053867 -2.446553 -0.009950 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 59050
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 75)
The smallest, largest and mean solvent acceptance rates= 0.31449 0.34655 0.32916
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001908 A ; 0.08336 degrees
The total displacement of the solvent system= 114.966965 A
The average solvent displacement square= 121.260574 A**2
The average total solvent displacement= 10.049184 A SD= 4.502718 A
The minimum and maximum total solvent displacements= 0.753148 20.895575 A
Average translational correlation between successive solvent moves= -0.12704
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000956 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13816E-04 0.14404E-04 0.13711E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15754E-04 0.15559E-04 0.14189E-04
Number of crossing to neighboring cells in the current run:
0 39662 39616 38516 147 168 38936 182 175 37649
143 107 100 0 0 101 0 0 38468 145
109 109 1 0 102 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97283 0.99333 ( -55.74 56.91 deg)
Average solvent orientational correlation between start and end= 0.04828 +/- 0.59645 ( 2.77 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9233E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1692E+00 0.1669E+00 0.1672E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2635E+05 kcal/mol
The oldest position is 2562 configurations old for solvent 75 probability of getting stuck= 0.749E-02
N=9400000 E=-.1101332E+04 <E>= -1060.57 Emn= -1124.2 (1014K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 80 MOV R
E0,E1= 0.000000E+00 0.401650E+04 <E0>,<E1>= 0.0000000E+00 0.2056303E+04 <Us(12,6,1)>= 0.3422 -0.0923 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.57235 kcal/mol
Standard deviation = 15.04300 Range= 127.501 kcal/mol
Constant volume excess heat capacity= 11.77 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2493 SD= 0.3679 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2493 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2493 kcal/mol
Solute-solvent energy contributions: 0.34217E+00 (1/r**12) -0.92340E-01 (1/r**6) -0.52966E-03 (1/r) kcal/mol
Pressure= 0.553750E+03 atm Virial sum= 0.116042E+03 kcal/mol/A Solute virial sum= -0.105726E-12 kcal/mol/A
Virial sum components= 0.345296E+02 0.414439E+02 0.400681E+02
Solute virial sum components: -0.470470E-13 -0.165136E-13 -0.421652E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12065E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20563E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9400000 is 0.967670E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.144084 -2.457987 -0.009399 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 59673
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 51 c= 1.9 1.6 -4.7 Eb= -23.100 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 51)
The smallest, largest and mean solvent acceptance rates= 0.31519 0.34691 0.32908
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001834 A ; 0.08052 degrees
The total displacement of the solvent system= 115.768105 A
The average solvent displacement square= 122.956459 A**2
The average total solvent displacement= 10.151802 A SD= 4.460648 A
The minimum and maximum total solvent displacements= 1.145702 20.873201 A
Average translational correlation between successive solvent moves= -0.12704
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000919 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13866E-04 0.14649E-04 0.13448E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15640E-04 0.15301E-04 0.13580E-04
Number of crossing to neighboring cells in the current run:
0 40092 39942 38726 147 168 39175 182 175 38050
143 107 100 0 0 101 0 0 38965 145
109 109 1 0 102 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99176 0.99194 ( -56.82 56.83 deg)
Average solvent orientational correlation between start and end= -0.00889 +/- 0.63404 ( -0.51 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9292E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1683E+00 0.1685E+00 0.1662E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2652E+05 kcal/mol
The oldest position is 2095 configurations old for solvent 51 probability of getting stuck= 0.365E-01
N=9500000 E=-.1064507E+04 <E>= -1060.81 Emn= -1137.5 (9401K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 41 MOV R
E0,E1= 0.000000E+00 0.419254E+03 <E0>,<E1>= 0.0000000E+00 0.2041451E+04 <Us(12,6,1)>= 0.3397 -0.0921 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.81298 kcal/mol
Standard deviation = 15.22327 Range= 140.725 kcal/mol
Constant volume excess heat capacity= 12.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2471 SD= 0.3667 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2471 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2471 kcal/mol
Solute-solvent energy contributions: 0.33975E+00 (1/r**12) -0.92129E-01 (1/r**6) -0.53443E-03 (1/r) kcal/mol
Pressure= 0.553843E+03 atm Virial sum= 0.116029E+03 kcal/mol/A Solute virial sum= -0.559494E-14 kcal/mol/A
Virial sum components= 0.344272E+02 0.414703E+02 0.401313E+02
Solute virial sum components: -0.137287E-14 -0.180042E-14 -0.242165E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11960E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20415E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9500000 is 0.959635E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.058200 -2.452365 -0.009484 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 60247
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 66 c= -4.4 1.0 -2.3 Eb= -22.100 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 66)
The smallest, largest and mean solvent acceptance rates= 0.31510 0.34656 0.32897
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001797 A ; 0.07862 degrees
The total displacement of the solvent system= 116.195847 A
The average solvent displacement square= 123.866745 A**2
The average total solvent displacement= 10.206948 A SD= 4.436773 A
The minimum and maximum total solvent displacements= 1.028809 20.780323 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000899 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13792E-04 0.14534E-04 0.13365E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15527E-04 0.15116E-04 0.13012E-04
Number of crossing to neighboring cells in the current run:
0 40342 40230 38978 147 168 39464 182 175 38311
146 107 100 0 0 101 0 0 39305 145
109 109 1 0 102 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98663 0.98461 ( -56.53 56.41 deg)
Average solvent orientational correlation between start and end= -0.00454 +/- 0.57936 ( -0.26 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9205E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1732E+00 0.1731E+00 0.1612E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2627E+05 kcal/mol
The oldest position is 2851 configurations old for solvent 66 probability of getting stuck= 0.229E-02
N=9600000 E=-.1056283E+04 <E>= -1060.72 Emn= -1137.5 (9401K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 88 MOV R
E0,E1= 0.000000E+00 0.204965E+04 <E0>,<E1>= 0.0000000E+00 0.2043484E+04 <Us(12,6,1)>= 0.3401 -0.0922 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.72427 kcal/mol
Standard deviation = 15.24332 Range= 140.725 kcal/mol
Constant volume excess heat capacity= 12.08 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2474 SD= 0.3659 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2474 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2474 kcal/mol
Solute-solvent energy contributions: 0.34008E+00 (1/r**12) -0.92162E-01 (1/r**6) -0.51102E-03 (1/r) kcal/mol
Pressure= 0.555457E+03 atm Virial sum= 0.115803E+03 kcal/mol/A Solute virial sum= -0.429692E-13 kcal/mol/A
Virial sum components= 0.341075E+02 0.416301E+02 0.400649E+02
Solute virial sum components: -0.471530E-14 -0.728270E-14 -0.309712E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11988E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20435E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9600000 is 0.960766E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.069964 -2.453240 -0.009068 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 60896
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 17)
The smallest, largest and mean solvent acceptance rates= 0.31512 0.34592 0.32899
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001851 A ; 0.08059 degrees
The total displacement of the solvent system= 115.859322 A
The average solvent displacement square= 123.150299 A**2
The average total solvent displacement= 10.186609 A SD= 4.402646 A
The minimum and maximum total solvent displacements= 0.624285 21.511707 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000927 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13581E-04 0.13785E-04 0.12723E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15439E-04 0.14785E-04 0.12670E-04
Number of crossing to neighboring cells in the current run:
0 40748 40676 39210 147 171 39684 189 177 38668
146 107 100 0 0 101 0 0 39690 146
110 109 1 0 102 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96084 0.98876 ( -55.05 56.65 deg)
Average solvent orientational correlation between start and end= 0.02119 +/- 0.58332 ( 1.21 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9217E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1663E+00 0.1654E+00 0.1596E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2630E+05 kcal/mol
The oldest position is 1423 configurations old for solvent 30 probability of getting stuck= 0.336E+00
N=9700000 E=-.1061573E+04 <E>= -1060.68 Emn= -1137.5 (9401K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 15 MOV R
E0,E1= 0.000000E+00 0.299285E+03 <E0>,<E1>= 0.0000000E+00 0.2052615E+04 <Us(12,6,1)>= 0.3416 -0.0925 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.68287 kcal/mol
Standard deviation = 15.23324 Range= 140.725 kcal/mol
Constant volume excess heat capacity= 12.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2486 SD= 0.3668 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2486 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2486 kcal/mol
Solute-solvent energy contributions: 0.34159E+00 (1/r**12) -0.92480E-01 (1/r**6) -0.52860E-03 (1/r) kcal/mol
Pressure= 0.550411E+03 atm Virial sum= 0.116510E+03 kcal/mol/A Solute virial sum= -0.333177E-14 kcal/mol/A
Virial sum components= 0.345307E+02 0.417275E+02 0.402513E+02
Solute virial sum components: -0.334171E-15 -0.999590E-15 -0.199801E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12030E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20526E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9700000 is 0.965243E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.123531 -2.461719 -0.009381 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 61532
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.614 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 77)
The smallest, largest and mean solvent acceptance rates= 0.31544 0.34647 0.32905
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001853 A ; 0.08115 degrees
The total displacement of the solvent system= 116.256813 A
The average solvent displacement square= 123.996758 A**2
The average total solvent displacement= 10.192149 A SD= 4.485181 A
The minimum and maximum total solvent displacements= 0.600008 21.739494 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000928 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13502E-04 0.13677E-04 0.12533E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15302E-04 0.14576E-04 0.12015E-04
Number of crossing to neighboring cells in the current run:
0 41126 41007 39482 150 171 39984 196 181 38908
151 111 100 0 0 101 0 0 39832 147
113 109 1 0 102 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94820 0.98995 ( -54.33 56.72 deg)
Average solvent orientational correlation between start and end= 0.04025 +/- 0.56617 ( 2.31 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8516E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1572E+00 0.1586E+00 0.1495E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2430E+05 kcal/mol
The oldest position is 1508 configurations old for solvent 94 probability of getting stuck= 0.336E+00
N=9800000 E=-.1074019E+04 <E>= -1060.78 Emn= -1137.5 (9401K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 37 MOV R
E0,E1= 0.000000E+00 0.113628E+04 <E0>,<E1>= 0.0000000E+00 0.2041670E+04 <Us(12,6,1)>= 0.3398 -0.0922 -0.0006
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.78467 kcal/mol
Standard deviation = 15.22784 Range= 140.725 kcal/mol
Constant volume excess heat capacity= 12.06 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2470 SD= 0.3660 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2471 SD= 0.37 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2471 kcal/mol
Solute-solvent energy contributions: 0.33979E+00 (1/r**12) -0.92196E-01 (1/r**6) -0.55598E-03 (1/r) kcal/mol
Pressure= 0.554075E+03 atm Virial sum= 0.115996E+03 kcal/mol/A Solute virial sum= -0.230527E-13 kcal/mol/A
Virial sum components= 0.339425E+02 0.415534E+02 0.405003E+02
Solute virial sum components: -0.648271E-14 -0.459898E-14 -0.119710E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11948E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20417E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9800000 is 0.959572E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.059731 -2.454145 -0.009866 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 62136
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 93)
The smallest, largest and mean solvent acceptance rates= 0.31496 0.34596 0.32899
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001772 A ; 0.07744 degrees
The total displacement of the solvent system= 116.770401 A
The average solvent displacement square= 125.094742 A**2
The average total solvent displacement= 10.257462 A SD= 4.458612 A
The minimum and maximum total solvent displacements= 1.093568 21.894102 A
Average translational correlation between successive solvent moves= -0.12715
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000887 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13464E-04 0.13628E-04 0.12542E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15171E-04 0.14280E-04 0.11362E-04
Number of crossing to neighboring cells in the current run:
0 41575 41295 39847 155 173 40329 198 184 39268
154 114 102 0 0 106 0 0 40126 150
117 111 1 0 105 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96163 0.97586 ( -55.10 55.91 deg)
Average solvent orientational correlation between start and end= 0.01756 +/- 0.58277 ( 1.01 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9042E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1592E+00 0.1639E+00 0.1621E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2580E+05 kcal/mol
The oldest position is 1617 configurations old for solvent 16 probability of getting stuck= 0.240E+00
N=9900000 E=-.1062751E+04 <E>= -1060.89 Emn= -1137.5 (9401K) Emx= -996.7 (5976K) Us= 0.25 a=0.33 m= 2 MOV R
E0,E1= 0.000000E+00 0.116299E+03 <E0>,<E1>= 0.0000000E+00 0.2032687E+04 <Us(12,6,1)>= 0.3383 -0.0919 -0.0005
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.89117 kcal/mol
Standard deviation = 15.22131 Range= 140.725 kcal/mol
Constant volume excess heat capacity= 12.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2458 SD= 0.3650 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2459 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2459 kcal/mol
Solute-solvent energy contributions: 0.33831E+00 (1/r**12) -0.91913E-01 (1/r**6) -0.54926E-03 (1/r) kcal/mol
Pressure= 0.557064E+03 atm Virial sum= 0.115577E+03 kcal/mol/A Solute virial sum= -0.496614E-15 kcal/mol/A
Virial sum components= 0.337508E+02 0.414419E+02 0.403847E+02
Solute virial sum components: -0.309272E-18 -0.433865E-15 -0.624399E-16
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11891E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20327E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 9900000 is 0.955080E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.007161 -2.446615 -0.009747 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 62756
Number of full round-off error eliminations= 3
Number of geometry improvement trys= 3 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 55)
The smallest, largest and mean solvent acceptance rates= 0.31449 0.34566 0.32895
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001758 A ; 0.07725 degrees
The total displacement of the solvent system= 116.946075 A
The average solvent displacement square= 125.471420 A**2
The average total solvent displacement= 10.255518 A SD= 4.505083 A
The minimum and maximum total solvent displacements= 1.314104 22.634003 A
Average translational correlation between successive solvent moves= -0.12725
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000880 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13625E-04 0.13431E-04 0.12276E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15059E-04 0.14081E-04 0.11116E-04
Number of crossing to neighboring cells in the current run:
0 42031 41733 40370 163 192 40858 201 193 39565
154 114 102 0 0 106 0 0 40421 150
117 111 1 0 105 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99395 0.98449 ( -56.95 56.41 deg)
Average solvent orientational correlation between start and end= -0.01347 +/- 0.60424 ( -0.77 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9098E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1575E+00 0.1601E+00 0.1610E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2596E+05 kcal/mol
The oldest position is 2599 configurations old for solvent 55 probability of getting stuck= 0.755E-02
10000000 E=-.1060927E+04 <E>= -1060.97 Emn= -1137.5 ( 9M) Emx= -996.7 ( 5M) Us= 0.24 a=0.33 m= 79 MOV A
E0,E1= 0.000000E+00 0.448022E+03 <E0>,<E1>= 0.0000000E+00 0.2021798E+04 <Us(12,6,1)>= 0.3365 -0.0917 -0.0005
Accumulators are refreshed at Nmc= 10000000 Energy changes: total=-0.318E-02 solute-solvent=-0.306E-09 solvent-solvent=-0.330E-02
Configuration read from file NO_ti.11.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.97319 kcal/mol
Standard deviation = 15.21897 Range= 140.725 kcal/mol
Constant volume excess heat capacity= 12.04 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65352E+01 kcal/mol
Solute-solvent energy= 0.2443 SD= 0.3640 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2443 SD= 0.36 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2443 kcal/mol
Solute-solvent energy contributions: 0.33653E+00 (1/r**12) -0.91720E-01 (1/r**6) -0.54089E-03 (1/r) kcal/mol
Pressure= 0.565581E+03 atm Virial sum= 0.114384E+03 kcal/mol/A Solute virial sum= -0.650647E-14 kcal/mol/A
Virial sum components= 0.335888E+02 0.409060E+02 0.398894E+02
Solute virial sum components: -0.528128E-14 -0.637501E-15 -0.587693E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.11822E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.20218E+04 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.11270 exponents= 4.00 3.00 2.00 at Nmc= 10000000 is 0.949295E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.944036 -2.441489 -0.009599 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 63405
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 108)
The smallest, largest and mean solvent acceptance rates= 0.31465 0.34486 0.32887
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001716 A ; 0.07472 degrees
The total displacement of the solvent system= 117.457512 A
The average solvent displacement square= 126.571251 A**2
The average total solvent displacement= 10.330503 A SD= 4.455554 A
The minimum and maximum total solvent displacements= 0.849500 23.091875 A
Average translational correlation between successive solvent moves= -0.12731
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000859 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13586E-04 0.13474E-04 0.11691E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14927E-04 0.13774E-04 0.10461E-04
Number of crossing to neighboring cells in the current run:
0 42286 41992 40873 165 198 41245 210 198 39887
154 114 104 0 0 108 0 0 40664 150
117 112 1 0 105 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99175 0.99516 ( -56.82 57.02 deg)
Average solvent orientational correlation between start and end= 0.00561 +/- 0.56466 ( 0.32 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8976E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1598E+00 0.1654E+00 0.1474E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2562E+05 kcal/mol
The oldest position is 2669 configurations old for solvent 71 probability of getting stuck= 0.509E-02
Current number of blocks for error estimate calculation= 100
Energy Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 1.7436 block size= 100000 nup= 50 ndown= 50 nrun= 36 >>>
Energy 2*sd= 2.0613 block size= 200000 nup= 25 ndown= 25 nrun= 20 >>>
Energy 2*sd= 2.4361 block size= 400000 nup= 12 ndown= 13 nrun= 12 Uncorrelated
Energy 2*sd= 2.2233 block size= 800000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
Energy 2*sd= 2.5921 block size= 1600000 nup= 3 ndown= 3 nrun= 3 ???
Energy 2*sd= 3.1747 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 10.6567 block size= 100000 nup= 50 ndown= 50 nrun= 44 >>>
Vir. sum 2*sd= 12.1322 block size= 200000 nup= 25 ndown= 25 nrun= 22 >>>
Vir. sum 2*sd= 12.6567 block size= 400000 nup= 12 ndown= 13 nrun= 13 Uncorrelated
Vir. sum 2*sd= 14.6471 block size= 800000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
Vir. sum 2*sd= 12.6174 block size= 1600000 nup= 3 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 10.8010 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
TI integ Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 1.3453 block size= 100000 nup= 50 ndown= 50 nrun= 40 >>>
TI integ 2*sd= 1.4602 block size= 200000 nup= 25 ndown= 25 nrun= 26 >>>
TI integ 2*sd= 1.5238 block size= 400000 nup= 12 ndown= 13 nrun= 9 Uncorrelated
TI integ 2*sd= 1.7036 block size= 800000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
TI integ 2*sd= 2.3078 block size= 1600000 nup= 3 ndown= 3 nrun= 5 ???
TI integ 2*sd= 0.7312 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 10000000 : <U>= -0.1060973E+04 <Uslt>= 0.2442681E+00
Average from 1 to 10000000 : <Uslt(12,6,1)>= 0.3365292E+00 -0.9172022E-01 -0.5408880E-03
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Energy block averages: * Heat capacity: o
+ * o +
+ oo +
+ o +
+ * +
-0.1047E+04+ o * + 0.1602E+02
+ * * +
+ o * * +
+* o o * * +
+ * * +
-0.1051E+04+ o o * * * + 0.1498E+02
+ * * +
+ * * * +
+ o * * +
+ * * o o * * +
-0.1055E+04+ * oo * * * * * + 0.1395E+02
+ o * * * +
+ * * +
+ o * * * +
+ * +
-0.1059E+04+ o * * * + 0.1292E+02
+ o oo * * * +
+ o oo * * +
+ * o oooooo* o * oooooo +
+ * o o o * o o o o o o o oo * +
-0.1063E+04+ * o o o o * o o o o * o oooo+ 0.1188E+02
+ * * o * * *ooooo +
+ * * oooooo +
+ * * +
+ * * * * +
-0.1067E+04+ o * * * * * + 0.1085E+02
+ * * * * +
+ * * *+
+ * * +
+ * * * * +
-0.1072E+04+ * * * + 0.9816E+01
+ * +
+ * +
+ * +
+ +
-0.1076E+04+ * + 0.8782E+01
+ +
+ +
+ +
+ oo * +
-0.1080E+04+ + 0.7748E+01
+ +
+ +
+ * +
+o * +
-0.1084E+04+ o * + 0.6715E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
TI integrand block avg: * TI integrand running avg: o
+ * +
+ +
+ +
+ +
0.2805E+02+ * * + 0.2805E+02
+ +
+ +
+ +
+ +
0.2488E+02+ + 0.2488E+02
+ * +
+ +
+ +
+ * +
0.2171E+02+ * * + 0.2171E+02
+ +
+ * +
+ +
+ * * +
0.1855E+02+ * * + 0.1855E+02
+ +
+ +
+ * * +
+ +
0.1538E+02+ * + 0.1538E+02
+ o@ +
+@o o * +
+ * o * * * +
+ o * * +
0.1221E+02+ * o oo * * + 0.1221E+02
+ o ooo@o * * * ** +
+ * oo +
+ ooo * ** * +
+ o * * *oooo * * * * *ooooo * o +
0.9041E+01+ * * o @ o o o o o o o o oooooo+ 0.9041E+01
+ * * * o o o o o o o o o ooo +
+ * * +
+ * * * * +
+ * ** +
0.5873E+01+ * * * + 0.5873E+01
+ * * * +
+ * * * +
+ * * * * * +
+ * * * *+
0.2704E+01+ * * ** + 0.2704E+01
+ * * * +
+ * * * * * * * * +
+ * * +
+ * +
-0.4637E+00+ ** + -0.4637E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+03+ + 0.8750E+00
+ +
+ +
+ +
+ +
0.1600E+03+ + 0.7500E+00
+o +
+ +
+ +
+ +
0.1400E+03+ + 0.6250E+00
+ +
+ o +
+ +
+ ***+
0.1200E+03+ ********* + 0.5000E+00
+ o **** +
+ *** ** +
+ ** * +
+ o ** +
0.1000E+03+ *** + 0.3750E+00
+ o * +
+ o ** +
+ o * +
+ ** +
0.8000E+02+ o *** + 0.2500E+00
+ ** +
+ o ****** +
+ o * +
+ o @* +
0.6000E+02+ o@ o + 0.1250E+00
+ o o o *** o +
+ o o o*** o o o +
+ oo o * o oo o +
+ o o o o @*** o o o o oo oo o o o oo o +
0.4000E+02+ ooo o o **@ oo o o o o o o o o o+ 0.0000E+00
+ o o o * **@o o o o o o o o oo o +
+ o ** * o oo o +
+ o ****** o +
+ **** +
0.2000E+02+ ** + -0.1250E+00
+ *** +
+ ***** +
+ *** +
+ **** +
0.0000E+00+** + -0.2500E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Checkpoint file is saved on file NO_ti.11.ckp at Nmc= 10000000
+++++ Run number is incremented to 12
+++++ Closing unit 11
+++++ UNFORMATTED file NO_ti.12.ckp as unit 11, Mode=NEW, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.12.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.12.crd in MMC ascii format at Nmc= 10000000 ( 108 solvent molecules 328 atoms)
Current coordinates are saved on file NO_ti.12.crd
Date: Tue May 25 14:31:20 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 28 seconds
Checkpoint file was saved after running 0 days 0 hours and 1 minutes
===== STRONG WARNING: Checkpoint file saving interval is very short ( 0.7 minutes)
Checkpoint file was saved at every 5000000 MC step, requiring 0.7 minutes
The CHKP key can override the default saving frequency
MMC> Input line 49 : FILE NO_ti 20
Name read:NO_ti
Integer number read: 20
+++++ Closing and deleting unit 11 (file was empty)
+++++ Closing unit 10
----- WARNING: New file name root was read: NO_ti - all open files are closed
MMC> Input line 50 : !Set lambda to the 2nd quadrature points
MMC> Input line 51 : FREE TICA NOMX
Integer default set to 0
Integer default set to 0
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
rectype 5 : 4.00 3.00 2.00 0 0.50000 0.00000 0.00000 0.00000 0.00000
MMC> Input line 53 : CNFG READ ASCI NOFX 12
Integer number read: 12
Integer default set to 0
+++++ FORMATTED file NO_ti.12.crd as unit 10, Mode=OLD, type= 2 has been opened
Random seed set to 15520.*2^48 + 8000.*2^32 + 31981.*2^16 + 39511. Scrambler seed= 3167
Configuration read from file NO_ti.12.crd with 108 solvent molecules
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.20.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.20.crd in MMC ascii format at Nmc= 10000000 ( 108 solvent molecules 328 atoms)
MMC> Input line 54 : RUNS 2000000 100000 100000 500000 100000
Integer number read: 2000000
Integer number read: 100000
Integer number read: 100000
Integer number read: 500000
Integer number read: 100000
+++++ UNFORMATTED file NO_ti.20.ckp as unit 11, Mode=OLD, type= 1 has been opened
----- WARNING: the first three solute atoms are on the same line - two-atom algorithm will be used
Check if solute atoms should be rearranged
Maximum difference between solute coordinates on file NO_ti.20.crd and the input file (read by the SLTA key)= 0.00000 A
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Excess Helmholtz free energy of solvation of NO in water
TITL: Calculated by three-point Gaussian quadrature
FILE: Run number=20
Estimated memory use: over 1446.3 Mb
Checkpoint file=NO_ti.20.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 2000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=15520.*2^48 + 8000.*2^32 + 31981.*2^16 + 39511. Scrambler seed= 3167
FIXD: Accumulated round-off errors in energy and geometry are eliminated at every 2500000 steps
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 4 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.37 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file NO_ti.20.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE TICA: Energy coupling parameter integration at E = P(0.50000)*E1 + P(0.50000)*E0
3-point Gaussian quadrature - quadrature point # 2
5-point Gaussian quadrature - quadrature point # 3
FREE TICA: TI exponents are set to 1.0 for similar groups with tolerance for epsilon=0.00000 sigma=0.00000 q=0.00000 xyz^2=0.00000
FREE: Coupling parameter value=0.500000 Exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 A Solvent rotation angle= 35.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
----- WARNING: solvent-solvent interactions are treated under minimum image PBC
- Setting the preprocessor variable NN to "F" would make the program faster
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 14.74000 A
Unit cell edge in the y direction= 14.74000 A
Unit cell edge in the z direction= 14.74000 A
Radius of the cells inscribed sphere= 7.37000 A
Radius of the cells circumscribed sphere= 12.76521 A
The volume of the simulation cell= 3202.52417 A**3
Density= 1.016637 g/ml
TEMP: Temperature= 298.0000 Kelvin
MOLD: Solute molecules were defined from input
SLTA: Solute: number of atoms= 4 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 4 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 3
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 Du CHRM DUM -0.570 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
2 Du CHRM DUM GM 0.580 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
................................................................................................
3 N CHRM N/NO Cl- 0.570 0.000 0.000 0.028 0.170 3.250 2 2 SLTEN/NO 1.550
4 O CHRM O/NO Cl- GM -0.580 0.000 0.000 -0.028 0.159 3.120 2 2 SLTEO/NO 1.520
Centers of mass and total masses for the solute copies:
Center of mass: 0.00500 0.00000 0.00000 Mass= 0.00002 a.m.u.
Center of mass: -0.04319 0.00000 0.00000 Mass= 30.00610 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 0.0000 0.0000 0.0000 absolute value= 0.0000 A*electron Total charge= 0.0000 electron
Dipole moment components: 0.0322 0.0000 0.0000 absolute value= 0.0322 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 2 0.00000 1.15 2 SLTE 3 - 4 0.00000 1.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 2 0.00000 0 1.15 3 - 4 0.00000 0 1.15
Number of O - N bonds= 1
Total number of bonds= 1
The number of N atoms in the solute= 1
The number of O atoms in the solute= 1
The number of Du atoms in the solute= 2
NSLV: Number of solvents= 108 Number of atoms= 328
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 0.623 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.10357246E+04 0.25219096E+02 -.10609437E+04 0.00000000E+00 0.00000000E+00 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.58104022E+03 -.37288121E+03 -.20815901E+03
Solute-solvent energy terms: 0.30745E+02 (1/r**12) -0.54472E+01 (1/r**6) -0.78250E-01 (1/r) Solvent energy/molec= -9.824 kcal/mol
Full self test passed (is= 109 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 100000 E=-.1056830E+04 <E>= -1069.56 Emn= -1102.1 ( 71K) Emx= -1032.5 ( 0K) Us= 0.24 a=0.32 m= 58 MOV R
E0,E1= 0.000000E+00 0.150970E+02 <E0>,<E1>= 0.0000000E+00 0.1923409E+02 <Us(12,6,1)>= 2.1477 -1.8768 -0.0288
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.56150 kcal/mol
Standard deviation = 10.70375 Range= 69.625 kcal/mol
Constant volume excess heat capacity= 5.96 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= 0.2421 SD= 1.6860 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= 0.2435 SD= 1.69 kcal/mol Correlation coefficient= 1.00000
Solute solvent energy with inscribed sphere cutoff reweighted average= 0.2448 kcal/mol
Solute-solvent energy contributions: 0.21477E+01 (1/r**12) -0.18768E+01 (1/r**6) -0.28828E-01 (1/r) kcal/mol
Pressure= 0.935873E+03 atm Virial sum= 0.625041E+02 kcal/mol/A Solute virial sum= -0.124144E-08 kcal/mol/A
Virial sum components= 0.414161E+02 0.680516E+01 0.142829E+02
Solute virial sum components: -0.502021E-09 -0.181981E-10 -0.721226E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.13625E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.19234E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 100000 is 0.580583E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.181812 -11.260668 -0.115310 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 566
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 14)
The smallest, largest and mean solvent acceptance rates= 0.21492 0.43600 0.32224
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.176319 A ; 7.75396 degrees
The total displacement of the solvent system= 11.755893 A
The average solvent displacement square= 1.267899 A**2
The average total solvent displacement= 1.007731 A SD= 0.502372 A
The minimum and maximum total solvent displacements= 0.239131 2.968487 A
Average translational correlation between successive solvent moves= -0.12854
The acceptance-rate * average displacement**2= 0.010018 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.087224 A
Number of crossing to neighboring cells in the current run:
0 42523 42266 41374 167 202 41710 210 200 40150
154 114 105 0 0 109 0 0 40861 150
117 112 1 0 105 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.55128 0.99777 ( -31.59 57.17 deg)
Average solvent orientational correlation between start and end= 0.71587 +/- 0.29725 ( 41.02 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8948E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1565E+02 0.1676E+02 0.1533E+02
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2554E+07 kcal/mol
The oldest position is 1234 configurations old for solvent 104 probability of getting stuck= 0.643E+00
N= 200000 E=-.1053253E+04 <E>= -1061.78 Emn= -1102.1 ( 71K) Emx= -1009.6 ( 189K) Us= -0.10 a=0.33 m= 101 MOV R
E0,E1= 0.000000E+00 0.895728E+01 <E0>,<E1>= 0.0000000E+00 0.1305265E+02 <Us(12,6,1)>= 1.7249 -1.8072 -0.0218
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.77683 kcal/mol
Standard deviation = 14.53456 Range= 92.569 kcal/mol
Constant volume excess heat capacity= 10.98 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.1042 SD= 1.2693 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1020 SD= 1.27 kcal/mol Correlation coefficient= 0.99999
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1009 kcal/mol
Solute-solvent energy contributions: 0.17249E+01 (1/r**12) -0.18072E+01 (1/r**6) -0.21833E-01 (1/r) kcal/mol
Pressure= 0.674119E+03 atm Virial sum= 0.991773E+02 kcal/mol/A Solute virial sum= -0.191531E-09 kcal/mol/A
Virial sum components= 0.424228E+02 0.296379E+02 0.271166E+02
Solute virial sum components: -0.230201E-10 -0.142317E-09 -0.261946E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.35485E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13053E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 200000 is 0.286819E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.799023 -10.843499 -0.087332 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1212
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.695 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 50)
The smallest, largest and mean solvent acceptance rates= 0.21902 0.40869 0.32667
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.089523 A ; 3.95378 degrees
The total displacement of the solvent system= 16.333969 A
The average solvent displacement square= 2.447693 A**2
The average total solvent displacement= 1.402936 A SD= 0.692433 A
The minimum and maximum total solvent displacements= 0.251866 3.795900 A
Average translational correlation between successive solvent moves= -0.12948
The acceptance-rate * average displacement**2= 0.002618 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.044541 A
Number of crossing to neighboring cells in the current run:
0 42858 42517 41621 167 203 41887 211 200 40403
155 114 116 0 0 112 0 0 41015 150
117 113 1 0 106 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.86152 0.99785 ( -49.36 57.17 deg)
Average solvent orientational correlation between start and end= 0.59386 +/- 0.39728 ( 34.03 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4276E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7554E+01 0.7818E+01 0.7369E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1220E+07 kcal/mol
The oldest position is 1477 configurations old for solvent 93 probability of getting stuck= 0.350E+00
N= 300000 E=-.1091999E+04 <E>= -1065.10 Emn= -1109.2 ( 296K) Emx= -1009.6 ( 189K) Us= -0.09 a=0.33 m= 20 MOV R
E0,E1= 0.000000E+00 0.488474E+02 <E0>,<E1>= 0.0000000E+00 0.1417798E+02 <Us(12,6,1)>= 1.8481 -1.9101 -0.0279
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.09733 kcal/mol
Standard deviation = 17.20746 Range= 99.660 kcal/mol
Constant volume excess heat capacity= 15.39 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0898 SD= 1.0818 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0877 SD= 1.08 kcal/mol Correlation coefficient= 0.99999
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0869 kcal/mol
Solute-solvent energy contributions: 0.18481E+01 (1/r**12) -0.19101E+01 (1/r**6) -0.27934E-01 (1/r) kcal/mol
Pressure= 0.754125E+03 atm Virial sum= 0.879679E+02 kcal/mol/A Solute virial sum= -0.436179E-09 kcal/mol/A
Virial sum components= 0.139371E+02 0.439903E+02 0.300405E+02
Solute virial sum components: -0.126743E-09 -0.100132E-09 -0.209303E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.51319E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.14178E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 300000 is 0.321304E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.785084 -11.460306 -0.111737 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1794
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.750 at stepsize 0.01 max/2 at 0.15 max/3 at 0.24 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 80)
The smallest, largest and mean solvent acceptance rates= 0.24991 0.42071 0.32629
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.058603 A ; 2.55409 degrees
The total displacement of the solvent system= 21.260963 A
The average solvent displacement square= 4.147051 A**2
The average total solvent displacement= 1.844451 A SD= 0.863164 A
The minimum and maximum total solvent displacements= 0.215544 4.074906 A
Average translational correlation between successive solvent moves= -0.12854
The acceptance-rate * average displacement**2= 0.001121 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.029173 A
Number of crossing to neighboring cells in the current run:
0 43189 42909 42015 168 205 42220 211 204 40762
155 114 116 0 0 113 0 0 41279 150
117 113 1 0 106 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99899 0.98917 ( -57.24 56.68 deg)
Average solvent orientational correlation between start and end= 0.47688 +/- 0.47428 ( 27.32 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2985E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5287E+01 0.5367E+01 0.5026E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8518E+06 kcal/mol
The oldest position is 1596 configurations old for solvent 80 probability of getting stuck= 0.253E+00
N= 400000 E=-.1071821E+04 <E>= -1068.90 Emn= -1117.8 ( 339K) Emx= -1009.6 ( 189K) Us= -0.01 a=0.32 m= 9 MOV A
E0,E1= 0.000000E+00 0.165895E+02 <E0>,<E1>= 0.0000000E+00 0.1560537E+02 <Us(12,6,1)>= 1.9501 -1.9383 -0.0224
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.89916 kcal/mol
Standard deviation = 17.82752 Range= 108.214 kcal/mol
Constant volume excess heat capacity= 16.52 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0106 SD= 1.0096 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0094 SD= 1.01 kcal/mol Correlation coefficient= 0.99999
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0086 kcal/mol
Solute-solvent energy contributions: 0.19501E+01 (1/r**12) -0.19383E+01 (1/r**6) -0.22420E-01 (1/r) kcal/mol
Pressure= 0.732551E+03 atm Virial sum= 0.909907E+02 kcal/mol/A Solute virial sum= -0.952946E-10 kcal/mol/A
Virial sum components= 0.167081E+02 0.378004E+02 0.364822E+02
Solute virial sum components: -0.517157E-10 -0.248678E-10 -0.187111E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.85498E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.15605E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 400000 is 0.388122E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.600840 -11.629944 -0.089680 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2384
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.687 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 59)
The smallest, largest and mean solvent acceptance rates= 0.26213 0.39668 0.32485
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.043506 A ; 1.91496 degrees
The total displacement of the solvent system= 22.027485 A
The average solvent displacement square= 4.451468 A**2
The average total solvent displacement= 1.910817 A SD= 0.894566 A
The minimum and maximum total solvent displacements= 0.332568 5.218256 A
Average translational correlation between successive solvent moves= -0.12870
The acceptance-rate * average displacement**2= 0.000615 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.021605 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10612E-04 0.10019E-04 0.30442E-05
Number of crossing to neighboring cells in the current run:
0 43498 43325 42327 169 209 42584 211 204 41066
155 114 116 0 0 113 0 0 41623 152
117 113 1 0 106 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99383 0.98691 ( -56.94 56.55 deg)
Average solvent orientational correlation between start and end= 0.44491 +/- 0.46104 ( 25.49 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2211E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3893E+01 0.4061E+01 0.3879E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6308E+06 kcal/mol
The oldest position is 2596 configurations old for solvent 59 probability of getting stuck= 0.873E-02
N= 500000 E=-.1077792E+04 <E>= -1067.75 Emn= -1117.8 ( 339K) Emx= -1009.6 ( 189K) Us= -0.08 a=0.33 m= 55 MOV R
E0,E1= 0.000000E+00 0.225278E+01 <E0>,<E1>= 0.0000000E+00 0.1402156E+02 <Us(12,6,1)>= 1.8210 -1.8800 -0.0184
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.74816 kcal/mol
Standard deviation = 16.81751 Range= 108.214 kcal/mol
Constant volume excess heat capacity= 14.71 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0775 SD= 0.9284 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0761 SD= 0.93 kcal/mol Correlation coefficient= 0.99999
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0753 kcal/mol
Solute-solvent energy contributions: 0.18210E+01 (1/r**12) -0.18800E+01 (1/r**6) -0.18405E-01 (1/r) kcal/mol
Pressure= 0.651568E+03 atm Virial sum= 0.102337E+03 kcal/mol/A Solute virial sum= -0.655073E-11 kcal/mol/A
Virial sum components= 0.251068E+02 0.385089E+02 0.387211E+02
Solute virial sum components: -0.985874E-12 -0.192465E-11 -0.364021E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.57936E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.14022E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 500000 is 0.321396E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.567664 -11.280087 -0.073622 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2976
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.697 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 2)
The smallest, largest and mean solvent acceptance rates= 0.27229 0.39504 0.32613
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.035873 A ; 1.57208 degrees
The total displacement of the solvent system= 25.349430 A
The average solvent displacement square= 5.895354 A**2
The average total solvent displacement= 2.192363 A SD= 1.043503 A
The minimum and maximum total solvent displacements= 0.153851 5.395134 A
Average translational correlation between successive solvent moves= -0.12841
The acceptance-rate * average displacement**2= 0.000420 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.017856 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11569E-04 0.11492E-04 0.14439E-04
Number of crossing to neighboring cells in the current run:
0 43947 43828 42533 171 214 42833 211 208 41674
158 115 116 0 0 113 0 0 42192 155
122 113 1 0 106 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.89754 0.99657 ( -51.43 57.10 deg)
Average solvent orientational correlation between start and end= 0.39077 +/- 0.51312 ( 22.39 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1729E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3102E+01 0.3185E+01 0.2964E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4934E+06 kcal/mol
The oldest position is 1884 configurations old for solvent 44 probability of getting stuck= 0.856E-01
N= 600000 E=-.1060141E+04 <E>= -1067.86 Emn= -1117.8 ( 339K) Emx= -1009.6 ( 189K) Us= -0.02 a=0.33 m= 82 MOV R
E0,E1= 0.000000E+00 0.179721E+02 <E0>,<E1>= 0.0000000E+00 0.1505618E+02 <Us(12,6,1)>= 1.8882 -1.8807 -0.0274
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.86343 kcal/mol
Standard deviation = 16.07148 Range= 108.214 kcal/mol
Constant volume excess heat capacity= 13.43 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0199 SD= 0.9150 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0177 SD= 0.92 kcal/mol Correlation coefficient= 0.99999
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0177 kcal/mol
Solute-solvent energy contributions: 0.18882E+01 (1/r**12) -0.18807E+01 (1/r**6) -0.27412E-01 (1/r) kcal/mol
Pressure= 0.752183E+03 atm Virial sum= 0.882401E+02 kcal/mol/A Solute virial sum= -0.378565E-10 kcal/mol/A
Virial sum components= 0.262622E+02 0.338090E+02 0.281689E+02
Solute virial sum components: -0.136684E-10 -0.173390E-10 -0.684913E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.81004E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.15056E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 600000 is 0.371189E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.105713 -11.284177 -0.109648 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3606
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.685 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 100)
The smallest, largest and mean solvent acceptance rates= 0.28021 0.38758 0.32586
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.029294 A ; 1.28209 degrees
The total displacement of the solvent system= 28.376568 A
The average solvent displacement square= 7.387427 A**2
The average total solvent displacement= 2.481712 A SD= 1.108391 A
The minimum and maximum total solvent displacements= 0.310686 5.878170 A
Average translational correlation between successive solvent moves= -0.12921
The acceptance-rate * average displacement**2= 0.000280 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.014562 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12349E-04 0.10801E-04 0.14680E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11628E-04 0.11165E-04 0.14680E-04
Number of crossing to neighboring cells in the current run:
0 44423 44222 42835 173 218 43170 220 211 42035
158 115 116 0 0 117 0 0 42554 155
122 114 1 0 106 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96319 0.97674 ( -55.19 55.96 deg)
Average solvent orientational correlation between start and end= 0.30079 +/- 0.53910 ( 17.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1514E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2692E+01 0.2761E+01 0.2572E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4320E+06 kcal/mol
The oldest position is 2539 configurations old for solvent 100 probability of getting stuck= 0.842E-02
N= 700000 E=-.1066608E+04 <E>= -1067.89 Emn= -1117.8 ( 339K) Emx= -1009.6 ( 189K) Us= -0.08 a=0.33 m= 45 MOV R
E0,E1= 0.000000E+00 0.974613E+01 <E0>,<E1>= 0.0000000E+00 0.1377553E+02 <Us(12,6,1)>= 1.7899 -1.8425 -0.0306
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.88629 kcal/mol
Standard deviation = 15.40687 Range= 108.214 kcal/mol
Constant volume excess heat capacity= 12.34 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0832 SD= 0.8670 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0805 SD= 0.87 kcal/mol Correlation coefficient= 0.99999
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0803 kcal/mol
Solute-solvent energy contributions: 0.17899E+01 (1/r**12) -0.18425E+01 (1/r**6) -0.30579E-01 (1/r) kcal/mol
Pressure= 0.687449E+03 atm Virial sum= 0.973096E+02 kcal/mol/A Solute virial sum= -0.217338E-10 kcal/mol/A
Virial sum components= 0.323429E+02 0.320706E+02 0.328961E+02
Solute virial sum components: -0.164208E-10 0.169787E-12 -0.548287E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.59203E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13776E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 700000 is 0.314162E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.318921 -11.054985 -0.122317 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4195
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.683 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 68)
The smallest, largest and mean solvent acceptance rates= 0.27684 0.37494 0.32652
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.025429 A ; 1.11447 degrees
The total displacement of the solvent system= 27.681692 A
The average solvent displacement square= 7.030056 A**2
The average total solvent displacement= 2.414333 A SD= 1.095925 A
The minimum and maximum total solvent displacements= 0.303320 5.308589 A
Average translational correlation between successive solvent moves= -0.12855
The acceptance-rate * average displacement**2= 0.000211 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012663 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.91647E-05 0.72075E-05 0.56735E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.97362E-05 0.87019E-05 0.56735E-05
Number of crossing to neighboring cells in the current run:
0 44900 44561 43049 173 218 43452 220 211 42429
164 120 118 0 0 122 0 0 42960 160
130 115 1 0 107 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.91546 0.99663 ( -52.45 57.10 deg)
Average solvent orientational correlation between start and end= 0.26960 +/- 0.55065 ( 15.45 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1232E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2234E+01 0.2202E+01 0.2205E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3516E+06 kcal/mol
The oldest position is 2162 configurations old for solvent 64 probability of getting stuck= 0.394E-01
N= 800000 E=-.1070426E+04 <E>= -1068.48 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.11 a=0.33 m= 38 MOV R
E0,E1= 0.000000E+00 0.111030E+01 <E0>,<E1>= 0.0000000E+00 0.1295422E+02 <Us(12,6,1)>= 1.7159 -1.7975 -0.0301
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.47740 kcal/mol
Standard deviation = 15.37919 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.30 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.1117 SD= 0.8291 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1087 SD= 0.83 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1086 kcal/mol
Solute-solvent energy contributions: 0.17159E+01 (1/r**12) -0.17975E+01 (1/r**6) -0.30095E-01 (1/r) kcal/mol
Pressure= 0.675778E+03 atm Virial sum= 0.989449E+02 kcal/mol/A Solute virial sum= -0.310180E-11 kcal/mol/A
Virial sum components= 0.303695E+02 0.325091E+02 0.360663E+02
Solute virial sum components: -0.342919E-11 0.936106E-12 -0.608713E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49184E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12954E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 800000 is 0.282199E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.727189 -10.784818 -0.120381 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4807
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.733 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 63)
The smallest, largest and mean solvent acceptance rates= 0.27454 0.37066 0.32642
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.022032 A ; 0.95855 degrees
The total displacement of the solvent system= 29.850945 A
The average solvent displacement square= 8.175035 A**2
The average total solvent displacement= 2.628743 A SD= 1.124609 A
The minimum and maximum total solvent displacements= 0.522722 6.013885 A
Average translational correlation between successive solvent moves= -0.12918
The acceptance-rate * average displacement**2= 0.000158 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.010961 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.95456E-05 0.93089E-05 0.39380E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.92443E-05 0.85818E-05 0.39381E-05
Number of crossing to neighboring cells in the current run:
0 45185 44796 43360 173 218 43824 220 214 42853
172 126 119 0 0 122 0 0 43373 161
138 115 1 0 107 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94338 0.99522 ( -54.05 57.02 deg)
Average solvent orientational correlation between start and end= 0.26238 +/- 0.57140 ( 15.03 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1105E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1999E+01 0.2047E+01 0.1990E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3154E+06 kcal/mol
The oldest position is 1789 configurations old for solvent 16 probability of getting stuck= 0.124E+00
N= 900000 E=-.1051788E+04 <E>= -1069.56 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.17 a=0.33 m= 55 MOV R
E0,E1= 0.000000E+00 -0.696561E+00 <E0>,<E1>= 0.0000000E+00 0.1154237E+02 <Us(12,6,1)>= 1.5953 -1.7317 -0.0321
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.56306 kcal/mol
Standard deviation = 15.14167 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 11.92 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.1685 SD= 0.8014 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1657 SD= 0.80 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1656 kcal/mol
Solute-solvent energy contributions: 0.15953E+01 (1/r**12) -0.17317E+01 (1/r**6) -0.32140E-01 (1/r) kcal/mol
Pressure= 0.713929E+03 atm Virial sum= 0.935997E+02 kcal/mol/A Solute virial sum= 0.659450E-12 kcal/mol/A
Virial sum components= 0.268956E+02 0.305307E+02 0.361735E+02
Solute virial sum components: 0.746067E-12 -0.824095E-13 -0.420708E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.25466E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11542E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 900000 is 0.224361E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.762076 -10.389905 -0.128560 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5405
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 70)
The smallest, largest and mean solvent acceptance rates= 0.27399 0.36966 0.32561
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.019258 A ; 0.83770 degrees
The total displacement of the solvent system= 32.986908 A
The average solvent displacement square= 9.982900 A**2
The average total solvent displacement= 2.891148 A SD= 1.274427 A
The minimum and maximum total solvent displacements= 0.613211 6.337079 A
Average translational correlation between successive solvent moves= -0.12982
The acceptance-rate * average displacement**2= 0.000121 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.009563 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97264E-05 0.11063E-04 0.86516E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93176E-05 0.97540E-05 0.89314E-05
Number of crossing to neighboring cells in the current run:
0 45413 45006 43636 173 218 44039 220 214 43220
172 126 119 0 0 122 0 0 43656 161
138 115 1 0 107 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93417 0.99988 ( -53.52 57.29 deg)
Average solvent orientational correlation between start and end= 0.21588 +/- 0.57689 ( 12.37 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1004E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1716E+01 0.1791E+01 0.1789E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2866E+06 kcal/mol
The oldest position is 1876 configurations old for solvent 30 probability of getting stuck= 0.868E-01
N=1000000 E=-.1064202E+04 <E>= -1069.00 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.19 a=0.33 m= 80 MOV R
E0,E1= 0.000000E+00 0.996778E+01 <E0>,<E1>= 0.0000000E+00 0.1086509E+02 <Us(12,6,1)>= 1.5284 -1.6810 -0.0352
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.99980 kcal/mol
Standard deviation = 14.82968 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 11.43 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.1878 SD= 0.7718 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1847 SD= 0.77 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1846 kcal/mol
Solute-solvent energy contributions: 0.15284E+01 (1/r**12) -0.16810E+01 (1/r**6) -0.35155E-01 (1/r) kcal/mol
Pressure= 0.784962E+03 atm Virial sum= 0.836475E+02 kcal/mol/A Solute virial sum= -0.765314E-11 kcal/mol/A
Virial sum components= 0.202222E+02 0.282741E+02 0.351512E+02
Solute virial sum components: -0.384328E-12 -0.803402E-12 -0.646541E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.16245E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10865E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1000000 is 0.200023E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.226895 -10.086048 -0.140622 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6032
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.714 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 78)
The smallest, largest and mean solvent acceptance rates= 0.27451 0.36893 0.32534
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.017577 A ; 0.76569 degrees
The total displacement of the solvent system= 32.755951 A
The average solvent displacement square= 9.843598 A**2
The average total solvent displacement= 2.894059 A SD= 1.211619 A
The minimum and maximum total solvent displacements= 0.578260 6.084190 A
Average translational correlation between successive solvent moves= -0.12975
The acceptance-rate * average displacement**2= 0.000101 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008725 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.81379E-05 0.78965E-05 0.93785E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.88113E-05 0.81922E-05 0.10248E-04
Number of crossing to neighboring cells in the current run:
0 45578 45200 44079 173 218 44413 220 214 43452
172 126 124 0 0 124 0 0 43852 161
138 122 1 0 118 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93411 0.99320 ( -53.52 56.91 deg)
Average solvent orientational correlation between start and end= 0.17084 +/- 0.59664 ( 9.79 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9237E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1607E+01 0.1630E+01 0.1599E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2636E+06 kcal/mol
The oldest position is 2017 configurations old for solvent 78 probability of getting stuck= 0.598E-01
N=1100000 E=-.1058078E+04 <E>= -1068.05 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.16 a=0.33 m= 64 MOV A
E0,E1= 0.000000E+00 0.141279E+02 <E0>,<E1>= 0.0000000E+00 0.1138071E+02 <Us(12,6,1)>= 1.5625 -1.6852 -0.0344
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.04660 kcal/mol
Standard deviation = 15.33251 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.22 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.1571 SD= 0.7587 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1534 SD= 0.76 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1536 kcal/mol
Solute-solvent energy contributions: 0.15625E+01 (1/r**12) -0.16852E+01 (1/r**6) -0.34425E-01 (1/r) kcal/mol
Pressure= 0.789576E+03 atm Virial sum= 0.830010E+02 kcal/mol/A Solute virial sum= -0.874712E-11 kcal/mol/A
Virial sum components= 0.226389E+02 0.265961E+02 0.337660E+02
Solute virial sum components: -0.644009E-12 -0.581800E-12 -0.752131E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.24997E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11381E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1100000 is 0.225109E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.500054 -10.111266 -0.137701 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6677
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.714 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.27238 0.36796 0.32573
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.016284 A ; 0.71303 degrees
The total displacement of the solvent system= 34.903690 A
The average solvent displacement square= 11.176768 A**2
The average total solvent displacement= 3.087136 A SD= 1.283106 A
The minimum and maximum total solvent displacements= 0.833160 6.074435 A
Average translational correlation between successive solvent moves= -0.12978
The acceptance-rate * average displacement**2= 0.000086 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008087 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.87871E-05 0.88024E-05 0.10006E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.88763E-05 0.84676E-05 0.88658E-05
Number of crossing to neighboring cells in the current run:
0 45864 45467 44493 173 218 44820 220 214 43813
172 128 133 0 0 129 0 0 44148 161
139 125 1 0 125 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99565 0.98041 ( -57.05 56.17 deg)
Average solvent orientational correlation between start and end= 0.12877 +/- 0.59402 ( 7.38 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7854E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1446E+01 0.1456E+01 0.1420E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2241E+06 kcal/mol
The oldest position is 2028 configurations old for solvent 39 probability of getting stuck= 0.592E-01
N=1200000 E=-.1068957E+04 <E>= -1067.85 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.10 a=0.33 m= 64 MOV R
E0,E1= 0.000000E+00 0.162639E+02 <E0>,<E1>= 0.0000000E+00 0.1267300E+02 <Us(12,6,1)>= 1.6630 -1.7245 -0.0346
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.84722 kcal/mol
Standard deviation = 15.28686 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.15 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0962 SD= 0.7867 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0921 SD= 0.79 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0926 kcal/mol
Solute-solvent energy contributions: 0.16630E+01 (1/r**12) -0.17245E+01 (1/r**6) -0.34633E-01 (1/r) kcal/mol
Pressure= 0.808632E+03 atm Virial sum= 0.803313E+02 kcal/mol/A Solute virial sum= -0.846648E-11 kcal/mol/A
Virial sum components= 0.225527E+02 0.248477E+02 0.329310E+02
Solute virial sum components: -0.295413E-11 -0.251195E-11 -0.300040E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.48577E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12673E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1200000 is 0.281822E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.303809 -10.347059 -0.138530 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7299
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.682 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 46 c= 2.8 6.9 3.1 Eb= -24.607 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 23 successive rejections)
Solvent 99 c= -3.2 0.0 1.1 Eb= -23.145 E(slt-slv/12-6-1)= 0.1 0.2 -0.1 ( 23 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 46)
The smallest, largest and mean solvent acceptance rates= 0.27537 0.36370 0.32580
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.014754 A ; 0.64661 degrees
The total displacement of the solvent system= 36.262493 A
The average solvent displacement square= 12.063931 A**2
The average total solvent displacement= 3.188760 A SD= 1.376860 A
The minimum and maximum total solvent displacements= 0.841436 6.679604 A
Average translational correlation between successive solvent moves= -0.12952
The acceptance-rate * average displacement**2= 0.000071 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007330 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.95156E-05 0.77942E-05 0.97222E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.90265E-05 0.85684E-05 0.89716E-05
Number of crossing to neighboring cells in the current run:
0 46189 45783 44832 173 218 45203 220 214 44122
172 131 134 0 0 131 0 0 44536 161
139 129 1 0 125 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98709 0.99011 ( -56.56 56.73 deg)
Average solvent orientational correlation between start and end= 0.10587 +/- 0.59161 ( 6.07 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7501E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1368E+01 0.1278E+01 0.1310E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2141E+06 kcal/mol
The oldest position is 2433 configurations old for solvent 46 probability of getting stuck= 0.125E-01
N=1300000 E=-.1071041E+04 <E>= -1067.31 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.07 a=0.33 m= 33 MOV R
E0,E1= 0.000000E+00 0.564586E+01 <E0>,<E1>= 0.0000000E+00 0.1342151E+02 <Us(12,6,1)>= 1.7307 -1.7670 -0.0334
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.31492 kcal/mol
Standard deviation = 15.34746 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.25 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0697 SD= 0.7790 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0655 SD= 0.78 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0659 kcal/mol
Solute-solvent energy contributions: 0.17307E+01 (1/r**12) -0.17670E+01 (1/r**6) -0.33361E-01 (1/r) kcal/mol
Pressure= 0.775370E+03 atm Virial sum= 0.849915E+02 kcal/mol/A Solute virial sum= -0.254007E-11 kcal/mol/A
Virial sum components= 0.244756E+02 0.272193E+02 0.332966E+02
Solute virial sum components: -0.394873E-12 -0.421161E-14 -0.214099E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.59106E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13422E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1300000 is 0.311010E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.845357 -10.601811 -0.133446 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7933
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.680 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 25)
The smallest, largest and mean solvent acceptance rates= 0.27732 0.36390 0.32613
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013805 A ; 0.60003 degrees
The total displacement of the solvent system= 36.508183 A
The average solvent displacement square= 12.227958 A**2
The average total solvent displacement= 3.208249 A SD= 1.391077 A
The minimum and maximum total solvent displacements= 0.718133 7.344483 A
Average translational correlation between successive solvent moves= -0.12955
The acceptance-rate * average displacement**2= 0.000062 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006863 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.86405E-05 0.69150E-05 0.56126E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.86281E-05 0.80856E-05 0.67105E-05
Number of crossing to neighboring cells in the current run:
0 46606 46238 45136 173 219 45513 223 215 44515
177 132 134 0 0 131 0 0 44841 163
140 129 1 0 125 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99637 0.99681 ( -57.09 57.11 deg)
Average solvent orientational correlation between start and end= 0.08987 +/- 0.62371 ( 5.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6675E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1268E+01 0.1104E+01 0.1186E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1905E+06 kcal/mol
The oldest position is 2509 configurations old for solvent 25 probability of getting stuck= 0.834E-02
N=1400000 E=-.1062874E+04 <E>= -1066.67 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.09 a=0.33 m= 88 MOV R
E0,E1= 0.000000E+00 0.185306E+02 <E0>,<E1>= 0.0000000E+00 0.1296753E+02 <Us(12,6,1)>= 1.6963 -1.7542 -0.0350
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.67066 kcal/mol
Standard deviation = 15.30311 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.18 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0929 SD= 0.7634 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0890 SD= 0.76 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0895 kcal/mol
Solute-solvent energy contributions: 0.16963E+01 (1/r**12) -0.17542E+01 (1/r**6) -0.35033E-01 (1/r) kcal/mol
Pressure= 0.793064E+03 atm Virial sum= 0.825124E+02 kcal/mol/A Solute virial sum= -0.688053E-11 kcal/mol/A
Virial sum components= 0.237589E+02 0.255461E+02 0.332074E+02
Solute virial sum components: 0.647491E-13 -0.124603E-11 -0.569925E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.50370E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12968E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1400000 is 0.290531E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.570612 -10.525167 -0.140133 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8560
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 47)
The smallest, largest and mean solvent acceptance rates= 0.28227 0.36510 0.32618
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012613 A ; 0.54996 degrees
The total displacement of the solvent system= 38.100353 A
The average solvent displacement square= 13.317769 A**2
The average total solvent displacement= 3.353692 A SD= 1.438929 A
The minimum and maximum total solvent displacements= 0.991854 7.670769 A
Average translational correlation between successive solvent moves= -0.12933
The acceptance-rate * average displacement**2= 0.000052 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006272 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.88663E-05 0.89824E-05 0.86854E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.85139E-05 0.85541E-05 0.79996E-05
Number of crossing to neighboring cells in the current run:
0 46913 46604 45554 173 219 45879 223 215 44923
177 132 134 0 0 131 0 0 45133 163
141 129 1 0 125 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99351 0.99950 ( -56.92 57.27 deg)
Average solvent orientational correlation between start and end= 0.10036 +/- 0.62297 ( 5.75 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6396E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1110E+01 0.1146E+01 0.1088E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1825E+06 kcal/mol
The oldest position is 2549 configurations old for solvent 47 probability of getting stuck= 0.833E-02
N=1500000 E=-.1048454E+04 <E>= -1066.24 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.08 a=0.33 m= 83 MOV R
E0,E1= 0.000000E+00 0.383780E+02 <E0>,<E1>= 0.0000000E+00 0.1326663E+02 <Us(12,6,1)>= 1.7222 -1.7686 -0.0349
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.24466 kcal/mol
Standard deviation = 15.19552 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.01 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0813 SD= 0.7611 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0776 SD= 0.76 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0780 kcal/mol
Solute-solvent energy contributions: 0.17222E+01 (1/r**12) -0.17686E+01 (1/r**6) -0.34851E-01 (1/r) kcal/mol
Pressure= 0.838097E+03 atm Virial sum= 0.762031E+02 kcal/mol/A Solute virial sum= -0.153371E-10 kcal/mol/A
Virial sum components= 0.226773E+02 0.243127E+02 0.292131E+02
Solute virial sum components: -0.803179E-11 -0.122783E-11 -0.607745E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.53722E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13267E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1500000 is 0.302640E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.777456 -10.611648 -0.139405 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9219
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 82)
The smallest, largest and mean solvent acceptance rates= 0.28627 0.36668 0.32612
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011718 A ; 0.51323 degrees
The total displacement of the solvent system= 39.917793 A
The average solvent displacement square= 14.618627 A**2
The average total solvent displacement= 3.503340 A SD= 1.531415 A
The minimum and maximum total solvent displacements= 0.856231 8.566151 A
Average translational correlation between successive solvent moves= -0.12910
The acceptance-rate * average displacement**2= 0.000045 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005828 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.87233E-05 0.94857E-05 0.95501E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.83548E-05 0.87488E-05 0.87035E-05
Number of crossing to neighboring cells in the current run:
0 47496 47162 45902 173 219 46189 223 215 45299
180 132 134 0 0 132 0 0 45469 166
142 129 1 0 126 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99727 0.95103 ( -57.14 54.49 deg)
Average solvent orientational correlation between start and end= 0.07633 +/- 0.57217 ( 4.37 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6107E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9937E+00 0.1079E+01 0.1051E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1743E+06 kcal/mol
The oldest position is 2596 configurations old for solvent 82 probability of getting stuck= 0.835E-02
N=1600000 E=-.1067843E+04 <E>= -1065.18 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.08 a=0.33 m= 75 MOV A
E0,E1= 0.000000E+00 0.848204E+01 <E0>,<E1>= 0.0000000E+00 0.1337284E+02 <Us(12,6,1)>= 1.7360 -1.7847 -0.0312
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.17630 kcal/mol
Standard deviation = 15.59130 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.64 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0800 SD= 0.7440 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0764 SD= 0.74 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0767 kcal/mol
Solute-solvent energy contributions: 0.17360E+01 (1/r**12) -0.17847E+01 (1/r**6) -0.31226E-01 (1/r) kcal/mol
Pressure= 0.814187E+03 atm Virial sum= 0.795530E+02 kcal/mol/A Solute virial sum= -0.266048E-11 kcal/mol/A
Virial sum components= 0.219558E+02 0.263079E+02 0.312893E+02
Solute virial sum components: -0.453577E-12 -0.601391E-12 -0.160552E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.53526E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13373E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1600000 is 0.305460E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.887614 -10.708113 -0.124903 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9899
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.666 at stepsize 0.02 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 103)
The smallest, largest and mean solvent acceptance rates= 0.28610 0.36531 0.32649
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011261 A ; 0.49305 degrees
The total displacement of the solvent system= 41.266201 A
The average solvent displacement square= 15.622930 A**2
The average total solvent displacement= 3.605121 A SD= 1.620504 A
The minimum and maximum total solvent displacements= 1.009402 9.521149 A
Average translational correlation between successive solvent moves= -0.12885
The acceptance-rate * average displacement**2= 0.000041 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005606 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.88433E-05 0.93099E-05 0.88923E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.85293E-05 0.86164E-05 0.88528E-05
Number of crossing to neighboring cells in the current run:
0 47849 47569 46305 175 221 46549 224 216 45875
180 132 134 0 0 132 0 0 45908 167
146 129 1 0 126 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.92967 0.97915 ( -53.27 56.10 deg)
Average solvent orientational correlation between start and end= 0.02768 +/- 0.58606 ( 1.59 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5337E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9166E+00 0.1011E+01 0.9654E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1523E+06 kcal/mol
The oldest position is 2721 configurations old for solvent 97 probability of getting stuck= 0.556E-02
N=1700000 E=-.1047172E+04 <E>= -1064.82 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.04 a=0.33 m= 81 MOV R
E0,E1= 0.000000E+00 0.401793E+02 <E0>,<E1>= 0.0000000E+00 0.1421286E+02 <Us(12,6,1)>= 1.8026 -1.8145 -0.0280
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.81837 kcal/mol
Standard deviation = 15.45455 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.42 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0400 SD= 0.7724 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0366 SD= 0.77 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0367 kcal/mol
Solute-solvent energy contributions: 0.18026E+01 (1/r**12) -0.18145E+01 (1/r**6) -0.28045E-01 (1/r) kcal/mol
Pressure= 0.822516E+03 atm Virial sum= 0.783860E+02 kcal/mol/A Solute virial sum= -0.120773E-10 kcal/mol/A
Virial sum components= 0.213983E+02 0.268007E+02 0.301870E+02
Solute virial sum components: -0.444082E-11 -0.384983E-11 -0.378669E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.68514E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.14213E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1700000 is 0.342129E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.420632 -10.887165 -0.112180 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10464
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.660 at stepsize 0.02 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.28571 0.36145 0.32648
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010382 A ; 0.45546 degrees
The total displacement of the solvent system= 43.247868 A
The average solvent displacement square= 17.159431 A**2
The average total solvent displacement= 3.765283 A SD= 1.726868 A
The minimum and maximum total solvent displacements= 0.375693 9.718086 A
Average translational correlation between successive solvent moves= -0.12881
The acceptance-rate * average displacement**2= 0.000035 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005168 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.93867E-05 0.99827E-05 0.10191E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.88602E-05 0.91395E-05 0.10561E-04
Number of crossing to neighboring cells in the current run:
0 48153 47884 46731 176 224 46940 225 217 46417
180 132 134 0 0 132 0 0 46444 167
146 129 1 0 126 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98335 0.99821 ( -56.34 57.19 deg)
Average solvent orientational correlation between start and end= 0.04861 +/- 0.58703 ( 2.79 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5181E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9246E+00 0.9291E+00 0.9032E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1479E+06 kcal/mol
The oldest position is 1630 configurations old for solvent 49 probability of getting stuck= 0.252E+00
N=1800000 E=-.1046742E+04 <E>= -1064.13 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.03 a=0.33 m= 37 MOV R
E0,E1= 0.000000E+00 0.289802E+01 <E0>,<E1>= 0.0000000E+00 0.1433966E+02 <Us(12,6,1)>= 1.8095 -1.8134 -0.0263
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.12610 kcal/mol
Standard deviation = 15.56945 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.60 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0302 SD= 0.7680 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0269 SD= 0.77 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0270 kcal/mol
Solute-solvent energy contributions: 0.18095E+01 (1/r**12) -0.18134E+01 (1/r**6) -0.26317E-01 (1/r) kcal/mol
Pressure= 0.849206E+03 atm Virial sum= 0.746466E+02 kcal/mol/A Solute virial sum= -0.696314E-12 kcal/mol/A
Virial sum components= 0.199945E+02 0.248543E+02 0.297979E+02
Solute virial sum components: 0.128749E-12 -0.662829E-12 -0.162235E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.72036E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.14340E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1800000 is 0.349044E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.475978 -10.880268 -0.105268 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11088
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.659 at stepsize 0.02 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 106 c= -6.3 1.5 -3.2 Eb= -21.456 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 106)
The smallest, largest and mean solvent acceptance rates= 0.28531 0.36237 0.32639
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009722 A ; 0.42777 degrees
The total displacement of the solvent system= 45.263756 A
The average solvent displacement square= 18.796400 A**2
The average total solvent displacement= 4.007094 A SD= 1.655173 A
The minimum and maximum total solvent displacements= 0.978858 9.640568 A
Average translational correlation between successive solvent moves= -0.12869
The acceptance-rate * average displacement**2= 0.000031 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004839 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.95075E-05 0.97928E-05 0.11221E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93846E-05 0.97889E-05 0.11559E-04
Number of crossing to neighboring cells in the current run:
0 48657 48430 47279 178 225 47444 227 223 46907
182 132 134 0 0 132 0 0 46986 167
147 129 1 0 126 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99954 0.99467 ( -57.27 56.99 deg)
Average solvent orientational correlation between start and end= 0.04076 +/- 0.61577 ( 2.34 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4895E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8528E+00 0.8519E+00 0.8935E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1397E+06 kcal/mol
The oldest position is 2488 configurations old for solvent 106 probability of getting stuck= 0.123E-01
N=1900000 E=-.1064659E+04 <E>= -1064.20 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.05 a=0.33 m= 32 MOV R
E0,E1= 0.000000E+00 0.866771E+01 <E0>,<E1>= 0.0000000E+00 0.1367870E+02 <Us(12,6,1)>= 1.7518 -1.7823 -0.0229
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.20470 kcal/mol
Standard deviation = 15.36522 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.27 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0534 SD= 0.7566 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0503 SD= 0.76 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0505 kcal/mol
Solute-solvent energy contributions: 0.17518E+01 (1/r**12) -0.17823E+01 (1/r**6) -0.22942E-01 (1/r) kcal/mol
Pressure= 0.866287E+03 atm Virial sum= 0.722535E+02 kcal/mol/A Solute virial sum= -0.190683E-11 kcal/mol/A
Virial sum components= 0.191851E+02 0.238175E+02 0.292509E+02
Solute virial sum components: -0.100431E-11 -0.486920E-12 -0.415600E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.62709E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13679E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1900000 is 0.322889E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.014397 -10.693739 -0.091768 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11672
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.653 at stepsize 0.02 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 12)
The smallest, largest and mean solvent acceptance rates= 0.28913 0.36302 0.32620
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009196 A ; 0.40045 degrees
The total displacement of the solvent system= 47.977680 A
The average solvent displacement square= 21.117960 A**2
The average total solvent displacement= 4.189313 A SD= 1.888814 A
The minimum and maximum total solvent displacements= 0.469227 10.057522 A
Average translational correlation between successive solvent moves= -0.12888
The acceptance-rate * average displacement**2= 0.000028 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004575 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10562E-04 0.11135E-04 0.14817E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10082E-04 0.10813E-04 0.14346E-04
Number of crossing to neighboring cells in the current run:
0 49110 48920 47653 181 228 47764 231 224 47391
182 132 135 0 0 136 0 0 47459 167
149 129 1 0 127 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96965 0.95755 ( -55.56 54.86 deg)
Average solvent orientational correlation between start and end= -0.04777 +/- 0.57812 ( -2.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4788E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8399E+00 0.8156E+00 0.8710E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1366E+06 kcal/mol
The oldest position is 2250 configurations old for solvent 59 probability of getting stuck= 0.270E-01
N=2000000 E=-.1053637E+04 <E>= -1063.88 Emn= -1119.0 ( 793K) Emx= -1009.6 ( 189K) Us= -0.06 a=0.33 m= 23 MOV R
E0,E1= 0.000000E+00 0.114140E+02 <E0>,<E1>= 0.0000000E+00 0.1339426E+02 <Us(12,6,1)>= 1.7226 -1.7605 -0.0209
Configuration read from file NO_ti.20.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.88333 kcal/mol
Standard deviation = 15.28530 Range= 109.490 kcal/mol
Constant volume excess heat capacity= 12.15 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.79759E+01 kcal/mol
Solute-solvent energy= -0.0588 SD= 0.7422 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0558 SD= 0.74 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0560 kcal/mol
Solute-solvent energy contributions: 0.17226E+01 (1/r**12) -0.17605E+01 (1/r**6) -0.20870E-01 (1/r) kcal/mol
Pressure= 0.899077E+03 atm Virial sum= 0.676594E+02 kcal/mol/A Solute virial sum= -0.219272E-11 kcal/mol/A
Virial sum components= 0.184846E+02 0.220226E+02 0.271522E+02
Solute virial sum components: -0.695861E-13 0.114124E-12 -0.223725E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.59505E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13394E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2000000 is 0.313433E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.781010 -10.563200 -0.083482 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12312
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.653 at stepsize 0.02 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 7)
The smallest, largest and mean solvent acceptance rates= 0.29123 0.36391 0.32586
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008617 A ; 0.37581 degrees
The total displacement of the solvent system= 48.958286 A
The average solvent displacement square= 21.990034 A**2
The average total solvent displacement= 4.294619 A SD= 1.883158 A
The minimum and maximum total solvent displacements= 0.514204 10.099174 A
Average translational correlation between successive solvent moves= -0.12890
The acceptance-rate * average displacement**2= 0.000024 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004285 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10430E-04 0.12146E-04 0.14454E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10501E-04 0.12078E-04 0.15067E-04
Number of crossing to neighboring cells in the current run:
0 49391 49238 47959 181 228 48052 232 225 47795
186 134 135 0 0 136 0 0 47950 172
150 129 1 0 127 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98916 0.95969 ( -56.67 54.99 deg)
Average solvent orientational correlation between start and end= -0.09222 +/- 0.58261 ( -5.28 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4494E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7936E+00 0.8011E+00 0.7811E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1282E+06 kcal/mol
The oldest position is 3088 configurations old for solvent 33 probability of getting stuck= 0.118E-02
Current number of blocks for error estimate calculation= 20
Energy Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 3.6714 block size= 100000 nup= 10 ndown= 10 nrun= 10 Uncorrelated
Energy 2*sd= 4.3494 block size= 200000 nup= 5 ndown= 5 nrun= 3 Uncorrelated
Energy 2*sd= 4.9352 block size= 400000 nup= 2 ndown= 3 nrun= 2 ???
Vir. sum Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 24.6746 block size= 100000 nup= 10 ndown= 10 nrun= 10 Uncorrelated
Vir. sum 2*sd= 24.3877 block size= 200000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
Vir. sum 2*sd= 31.7545 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
TI integ Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 1.5454 block size= 100000 nup= 10 ndown= 10 nrun= 12 Uncorrelated
TI integ 2*sd= 1.7884 block size= 200000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
TI integ 2*sd= 0.7800 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 2000000 : <U>= -0.1063883E+04 <Uslt>= -0.5877759E-01
Average from 1 to 2000000 : <Uslt(12,6,1)>= 0.1722626E+01 -0.1760533E+01 -0.2087050E-01
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Energy block averages: * Heat capacity: o
+ o * +
+ +
+ +
+ +
-0.1052E+04+ + 0.1551E+02
+ * +
+ o +
+ +
+ * +
-0.1055E+04+ o + 0.1443E+02
+ +
+ +
+ +
+ +
-0.1058E+04+ *+ 0.1335E+02
+ o * * +
+ * +
+ +
+ * o +
-0.1061E+04+ * o o + 0.1227E+02
+ o o o o o o +
+ o o o+
+ * o +
+ +
-0.1065E+04+ @ + 0.1119E+02
+ +
+ o * * +
+ +
+ +
-0.1068E+04+ + 0.1011E+02
+ * +
+ * +
+* +
+ +
-0.1071E+04+ + 0.9036E+01
+ +
+ * +
+ * +
+ +
-0.1074E+04+ + 0.7956E+01
+ +
+ +
+ +
+ +
-0.1077E+04+ + 0.6877E+01
+ +
+ * +
+ +
+ +
-0.1081E+04+o * + 0.5798E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
TI integrand block avg: * TI integrand running avg: o
+ * +
+ * +
+ +
+ +
0.8326E+01+ + 0.8326E+01
+ +
+ +
+ +
+ +
0.7123E+01+ + 0.7123E+01
+ +
+ +
+ * +
+ * +
0.5920E+01+ + 0.5920E+01
+@ * +
+ +
+ +
+ +
0.4717E+01+ * * + 0.4717E+01
+ * +
+ +
+ +
+ * o +
0.3514E+01+ o + 0.3514E+01
+ * o o +
+ o o o o o o o+
+ o o o o o +
+ +
0.2311E+01+ + 0.2311E+01
+ o o +
+ o +
+ +
+ +
0.1109E+01+ *+ 0.1109E+01
+ +
+ +
+ * * +
+ * +
-0.9434E-01+ * + -0.9434E-01
+ * * +
+ +
+ +
+ +
-0.1297E+01+ + -0.1297E+01
+ * +
+ +
+ +
+ +
-0.2500E+01+ * + -0.2500E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.3600E+02+ + 0.8750E+00
+ +
+ +
+ +
+ +
0.3200E+02+ + 0.7500E+00
+ +
+o +
+ +
+ +
0.2800E+02+ + 0.6250E+00
+ +
+ o +
+ +
+ +
0.2400E+02+ + 0.5000E+00
+ o +
+ +
+ o *+
+ * +
0.2000E+02+ o + 0.3750E+00
+ +
+ * +
+ o +
+ * +
0.1600E+02+ o o + 0.2500E+00
+ * +
+ o * +
+ +
+ o * +
0.1200E+02+ o * * + 0.1250E+00
+ o o +
+ * o o +
+ * * +
+ o o o +
0.8000E+01+ * + 0.0000E+00
+ * +
+ * o +
+ * +
+ o+
0.4000E+01+ * * + -0.1250E+00
+ +
+ * +
+ +
+* +
0.0000E+00+ + -0.2500E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Checkpoint file is saved on file NO_ti.20.ckp at Nmc= 2000000
+++++ Run number is incremented to 21
+++++ Closing unit 11
+++++ UNFORMATTED file NO_ti.21.ckp as unit 11, Mode=OLD, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.21.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.21.crd in MMC ascii format at Nmc= 2000000 ( 108 solvent molecules 328 atoms)
Current coordinates are saved on file NO_ti.21.crd
Date: Tue May 25 14:31:37 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 43 seconds
Checkpoint file was saved after running 0 days 0 hours and 1 minutes
===== STRONG WARNING: Checkpoint file saving interval is very short ( 0.9 minutes)
Checkpoint file was saved at every 5000000 MC step, requiring 0.9 minutes
The CHKP key can override the default saving frequency
MMC> Input line 55 : RMCK !Remove unneded checkpoint file
Integer default set to 19
+++++ UNFORMATTED file NO_ti.19.ckp as unit 12, Mode=NEW, type=26 has been opened
----- WARNING: Checkpoint file for run number 19 could not be removed
+++++ Closing and deleting unit 12
MMC> Input line 56 : !Production run, runnumber=21
MMC> Input line 57 : RUNS 10000000 100000 100000 500000 100000
Integer number read: 10000000
Integer number read: 100000
Integer number read: 100000
Integer number read: 500000
Integer number read: 100000
----- WARNING: the first three solute atoms are on the same line - two-atom algorithm will be used
Check if solute atoms should be rearranged
Maximum difference between solute coordinates on file NO_ti.21.crd and the input file (read by the SLTA key)= 0.00000 A
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Excess Helmholtz free energy of solvation of NO in water
TITL: Calculated by three-point Gaussian quadrature
FILE: Run number=21
Estimated memory use: over 1446.3 Mb
Checkpoint file=NO_ti.21.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 10000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=55866.*2^48 + 50536.*2^32 + 7877.*2^16 + 2551. Scrambler seed= 26401
FIXD: Accumulated round-off errors in energy and geometry are eliminated at every 2500000 steps
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 4 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.37 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file NO_ti.21.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE TICA: Energy coupling parameter integration at E = P(0.50000)*E1 + P(0.50000)*E0
3-point Gaussian quadrature - quadrature point # 2
5-point Gaussian quadrature - quadrature point # 3
FREE TICA: TI exponents are set to 1.0 for similar groups with tolerance for epsilon=0.00000 sigma=0.00000 q=0.00000 xyz^2=0.00000
FREE: Coupling parameter value=0.500000 Exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 A Solvent rotation angle= 35.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
----- WARNING: solvent-solvent interactions are treated under minimum image PBC
- Setting the preprocessor variable NN to "F" would make the program faster
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 14.74000 A
Unit cell edge in the y direction= 14.74000 A
Unit cell edge in the z direction= 14.74000 A
Radius of the cells inscribed sphere= 7.37000 A
Radius of the cells circumscribed sphere= 12.76521 A
The volume of the simulation cell= 3202.52417 A**3
Density= 1.016637 g/ml
TEMP: Temperature= 298.0000 Kelvin
MOLD: Solute molecules were defined from input
SLTA: Solute: number of atoms= 4 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 4 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 3
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 Du CHRM DUM -0.570 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
2 Du CHRM DUM GM 0.580 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
................................................................................................
3 N CHRM N/NO Cl- 0.570 0.000 0.000 0.028 0.170 3.250 2 2 SLTEN/NO 1.550
4 O CHRM O/NO Cl- GM -0.580 0.000 0.000 -0.028 0.159 3.120 2 2 SLTEO/NO 1.520
Centers of mass and total masses for the solute copies:
Center of mass: 0.00500 0.00000 0.00000 Mass= 0.00002 a.m.u.
Center of mass: -0.04319 0.00000 0.00000 Mass= 30.00610 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 0.0000 0.0000 0.0000 absolute value= 0.0000 A*electron Total charge= 0.0000 electron
Dipole moment components: 0.0322 0.0000 0.0000 absolute value= 0.0322 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 2 0.00000 1.15 2 SLTE 3 - 4 0.00000 1.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 2 0.00000 0 1.15 3 - 4 0.00000 0 1.15
Number of O - N bonds= 1
Total number of bonds= 1
The number of N atoms in the solute= 1
The number of O atoms in the solute= 1
The number of Du atoms in the solute= 2
NSLV: Number of solvents= 108 Number of atoms= 328
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 0.623 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.10553961E+04 -.45520447E-01 -.10553506E+04 0.00000000E+00 0.00000000E+00 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.64671494E+02 -.87708566E+01 -.55900639E+02
Solute-solvent energy terms: 0.14839E+01 (1/r**12) -0.15527E+01 (1/r**6) 0.23295E-01 (1/r) Solvent energy/molec= -9.772 kcal/mol
Full self test passed (is= 109 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 100000 E=-.1068573E+04 <E>= -1057.43 Emn= -1089.0 ( 94K) Emx= -1016.1 ( 44K) Us= -0.53 a=0.33 m= 48 MOV R
E0,E1= 0.000000E+00 -0.364740E+01 <E0>,<E1>= 0.0000000E+00 0.1597201E+01 <Us(12,6,1)>= 0.7162 -1.2241 -0.0174
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1057.42500 kcal/mol
Standard deviation = 11.52554 Range= 72.841 kcal/mol
Constant volume excess heat capacity= 6.91 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.5253 SD= 0.2648 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.5214 SD= 0.26 kcal/mol Correlation coefficient= 0.99977
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.5211 kcal/mol
Solute-solvent energy contributions: 0.71621E+00 (1/r**12) -0.12241E+01 (1/r**6) -0.17396E-01 (1/r) kcal/mol
Pressure= 0.677970E+03 atm Virial sum= 0.986377E+02 kcal/mol/A Solute virial sum= 0.274274E-09 kcal/mol/A
Virial sum components= -0.621143E+01 0.496096E+02 0.552395E+02
Solute virial sum components: 0.113257E-09 0.506554E-10 0.110362E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.12394E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.15972E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 100000 is -.168434E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 5.729691 -7.344449 -0.069583 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 570
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.596 at stepsize 0.04 max/2 at 0.21 max/3 at 0.33 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.326 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 44)
The smallest, largest and mean solvent acceptance rates= 0.24209 0.45255 0.32996
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.176472 A ; 7.74099 degrees
The total displacement of the solvent system= 11.907269 A
The average solvent displacement square= 1.300762 A**2
The average total solvent displacement= 1.021369 A SD= 0.507512 A
The minimum and maximum total solvent displacements= 0.109509 2.308468 A
Average translational correlation between successive solvent moves= -0.12610
The acceptance-rate * average displacement**2= 0.010276 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.088587 A
Number of crossing to neighboring cells in the current run:
0 49700 49488 48279 182 231 48384 232 226 48105
186 134 136 0 0 136 0 0 48369 172
150 129 1 0 129 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.08982 0.99695 ( -5.15 57.12 deg)
Average solvent orientational correlation between start and end= 0.77997 +/- 0.20686 ( 44.69 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8663E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1549E+02 0.1524E+02 0.1498E+02
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2472E+07 kcal/mol
The oldest position is 1637 configurations old for solvent 98 probability of getting stuck= 0.165E+00
N= 200000 E=-.1045718E+04 <E>= -1058.24 Emn= -1092.6 ( 107K) Emx= -1016.1 ( 44K) Us= -0.30 a=0.33 m= 21 MOV A
E0,E1= 0.000000E+00 0.295879E+02 <E0>,<E1>= 0.0000000E+00 0.6880093E+01 <Us(12,6,1)>= 1.1506 -1.4298 -0.0228
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1058.23912 kcal/mol
Standard deviation = 11.63790 Range= 76.524 kcal/mol
Constant volume excess heat capacity= 7.04 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.3020 SD= 0.4947 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2979 SD= 0.49 kcal/mol Correlation coefficient= 0.99995
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2976 kcal/mol
Solute-solvent energy contributions: 0.11506E+01 (1/r**12) -0.14298E+01 (1/r**6) -0.22756E-01 (1/r) kcal/mol
Pressure= 0.480563E+03 atm Virial sum= 0.126296E+03 kcal/mol/A Solute virial sum= -0.621271E-09 kcal/mol/A
Virial sum components= 0.201006E+02 0.539671E+02 0.522279E+02
Solute virial sum components: -0.896248E-10 -0.152326E-09 -0.379320E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.38874E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.68801E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 200000 is 0.534964E+00
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 9.204752 -8.578764 -0.091024 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1195
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.612 at stepsize 0.04 max/2 at 0.20 max/3 at 0.33 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.326 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 98)
The smallest, largest and mean solvent acceptance rates= 0.24665 0.42062 0.33209
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.088822 A ; 3.87477 degrees
The total displacement of the solvent system= 17.559896 A
The average solvent displacement square= 2.828899 A**2
The average total solvent displacement= 1.506205 A SD= 0.748494 A
The minimum and maximum total solvent displacements= 0.207099 3.672958 A
Average translational correlation between successive solvent moves= -0.12671
The acceptance-rate * average displacement**2= 0.002620 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.044700 A
Number of crossing to neighboring cells in the current run:
0 50027 49734 48593 182 231 48681 232 226 48455
186 134 136 0 0 136 0 0 48664 172
150 129 1 0 129 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.24202 0.99765 ( -13.87 57.16 deg)
Average solvent orientational correlation between start and end= 0.64798 +/- 0.31467 ( 37.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4296E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8052E+01 0.7212E+01 0.8075E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1226E+07 kcal/mol
The oldest position is 1802 configurations old for solvent 58 probability of getting stuck= 0.108E+00
N= 300000 E=-.1073140E+04 <E>= -1060.89 Emn= -1096.8 ( 243K) Emx= -1016.1 ( 44K) Us= -0.11 a=0.33 m= 98 MOV R
E0,E1= 0.000000E+00 0.890087E+01 <E0>,<E1>= 0.0000000E+00 0.1134345E+02 <Us(12,6,1)>= 1.5083 -1.5806 -0.0363
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.88555 kcal/mol
Standard deviation = 11.99891 Range= 80.709 kcal/mol
Constant volume excess heat capacity= 7.49 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1085 SD= 0.6112 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1053 SD= 0.61 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1045 kcal/mol
Solute-solvent energy contributions: 0.15083E+01 (1/r**12) -0.15806E+01 (1/r**6) -0.36308E-01 (1/r) kcal/mol
Pressure= 0.698300E+03 atm Virial sum= 0.957895E+02 kcal/mol/A Solute virial sum= -0.729531E-10 kcal/mol/A
Virial sum components= 0.155272E+02 0.436034E+02 0.366588E+02
Solute virial sum components: -0.132646E-10 -0.130201E-10 -0.466685E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.43933E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11343E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 300000 is 0.243799E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.066627 -9.483400 -0.145233 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1804
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.628 at stepsize 0.02 max/2 at 0.20 max/3 at 0.34 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 31)
The smallest, largest and mean solvent acceptance rates= 0.25545 0.40000 0.32920
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.057786 A ; 2.51000 degrees
The total displacement of the solvent system= 18.883188 A
The average solvent displacement square= 3.271328 A**2
The average total solvent displacement= 1.607589 A SD= 0.828846 A
The minimum and maximum total solvent displacements= 0.261683 4.115311 A
Average translational correlation between successive solvent moves= -0.12966
The acceptance-rate * average displacement**2= 0.001099 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.028856 A
Number of crossing to neighboring cells in the current run:
0 50230 49907 48976 183 231 49069 235 227 48925
188 134 136 0 0 136 0 0 49108 173
150 129 1 0 129 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.48177 0.99987 ( -27.60 57.29 deg)
Average solvent orientational correlation between start and end= 0.55641 +/- 0.36562 ( 31.88 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2994E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5253E+01 0.5145E+01 0.5375E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8544E+06 kcal/mol
The oldest position is 2040 configurations old for solvent 31 probability of getting stuck= 0.538E-01
N= 400000 E=-.1060071E+04 <E>= -1058.20 Emn= -1096.8 ( 243K) Emx= -1008.2 ( 392K) Us= -0.13 a=0.33 m= 47 MOV R
E0,E1= 0.000000E+00 0.334345E+00 <E0>,<E1>= 0.0000000E+00 0.1116525E+02 <Us(12,6,1)>= 1.5025 -1.5911 -0.0365
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1058.20271 kcal/mol
Standard deviation = 13.19998 Range= 88.595 kcal/mol
Constant volume excess heat capacity= 9.06 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1251 SD= 0.5933 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1223 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1217 kcal/mol
Solute-solvent energy contributions: 0.15025E+01 (1/r**12) -0.15911E+01 (1/r**6) -0.36542E-01 (1/r) kcal/mol
Pressure= 0.944196E+03 atm Virial sum= 0.613379E+02 kcal/mol/A Solute virial sum= -0.550081E-11 kcal/mol/A
Virial sum components= 0.557030E+01 0.311066E+02 0.246610E+02
Solute virial sum components: -0.455775E-11 -0.167025E-11 0.727191E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38766E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11165E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 400000 is 0.232741E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.020030 -9.546456 -0.146168 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2394
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.627 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 23 c= -6.8 0.1 -4.6 Eb= -21.495 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 26 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 26 (for solvent 23)
The smallest, largest and mean solvent acceptance rates= 0.25693 0.41194 0.32798
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.043465 A ; 1.89980 degrees
The total displacement of the solvent system= 21.250654 A
The average solvent displacement square= 4.143031 A**2
The average total solvent displacement= 1.813218 A SD= 0.924809 A
The minimum and maximum total solvent displacements= 0.247438 4.455281 A
Average translational correlation between successive solvent moves= -0.12938
The acceptance-rate * average displacement**2= 0.000620 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.021671 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94742E-05 0.65707E-05 0.87170E-05
Number of crossing to neighboring cells in the current run:
0 50492 50109 49419 186 231 49438 237 228 49229
188 134 137 0 0 139 0 0 49419 174
150 129 1 0 129 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.83435 0.99645 ( -47.80 57.09 deg)
Average solvent orientational correlation between start and end= 0.45248 +/- 0.44570 ( 25.92 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2295E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3918E+01 0.3849E+01 0.4051E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6550E+06 kcal/mol
The oldest position is 2343 configurations old for solvent 23 probability of getting stuck= 0.172E-01
N= 500000 E=-.1044993E+04 <E>= -1057.04 Emn= -1096.8 ( 243K) Emx= -1008.2 ( 392K) Us= -0.15 a=0.33 m= 75 MOV A
E0,E1= 0.000000E+00 0.210655E+02 <E0>,<E1>= 0.0000000E+00 0.1073888E+02 <Us(12,6,1)>= 1.4833 -1.6104 -0.0277
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1057.03705 kcal/mol
Standard deviation = 13.24940 Range= 88.595 kcal/mol
Constant volume excess heat capacity= 9.13 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1548 SD= 0.5650 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1522 SD= 0.56 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1517 kcal/mol
Solute-solvent energy contributions: 0.14833E+01 (1/r**12) -0.16104E+01 (1/r**6) -0.27735E-01 (1/r) kcal/mol
Pressure= 0.846189E+03 atm Virial sum= 0.750693E+02 kcal/mol/A Solute virial sum= -0.624399E-10 kcal/mol/A
Virial sum components= 0.134589E+02 0.303681E+02 0.312422E+02
Solute virial sum components: -0.389761E-11 -0.478857E-10 -0.106565E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.26511E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10739E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 500000 is 0.209311E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.866670 -9.662623 -0.110941 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3049
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.618 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 47)
The smallest, largest and mean solvent acceptance rates= 0.26268 0.41257 0.32923
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.036014 A ; 1.57740 degrees
The total displacement of the solvent system= 24.162046 A
The average solvent displacement square= 5.356004 A**2
The average total solvent displacement= 2.110426 A SD= 0.949794 A
The minimum and maximum total solvent displacements= 0.262437 5.436613 A
Average translational correlation between successive solvent moves= -0.12748
The acceptance-rate * average displacement**2= 0.000427 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.018030 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10138E-04 0.84237E-05 0.12130E-04
Number of crossing to neighboring cells in the current run:
0 51031 50528 49929 192 239 49940 243 229 49637
189 140 137 0 0 139 0 0 49930 179
151 129 1 0 129 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.65756 0.99220 ( -37.68 56.85 deg)
Average solvent orientational correlation between start and end= 0.49590 +/- 0.43842 ( 28.41 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1738E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3051E+01 0.2971E+01 0.3015E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4959E+06 kcal/mol
The oldest position is 2200 configurations old for solvent 47 probability of getting stuck= 0.246E-01
N= 600000 E=-.1047470E+04 <E>= -1056.60 Emn= -1096.8 ( 243K) Emx= -1008.2 ( 392K) Us= -0.19 a=0.33 m= 78 MOV A
E0,E1= 0.000000E+00 0.272751E+01 <E0>,<E1>= 0.0000000E+00 0.1014647E+02 <Us(12,6,1)>= 1.4429 -1.6071 -0.0209
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1056.60119 kcal/mol
Standard deviation = 13.26798 Range= 88.595 kcal/mol
Constant volume excess heat capacity= 9.15 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1851 SD= 0.5459 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1824 SD= 0.55 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1819 kcal/mol
Solute-solvent energy contributions: 0.14429E+01 (1/r**12) -0.16071E+01 (1/r**6) -0.20946E-01 (1/r) kcal/mol
Pressure= 0.781826E+03 atm Virial sum= 0.840870E+02 kcal/mol/A Solute virial sum= -0.550862E-11 kcal/mol/A
Virial sum components= 0.188134E+02 0.278238E+02 0.374497E+02
Solute virial sum components: 0.142320E-11 0.125623E-12 -0.705745E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.15928E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10146E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 600000 is 0.181717E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 11.543493 -9.642537 -0.083783 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3689
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.621 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 91 c= 6.4 -2.4 -0.7 Eb= -20.654 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
Solvent 107 c= 2.7 6.3 -7.0 Eb= -22.355 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 23 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 107)
The smallest, largest and mean solvent acceptance rates= 0.26502 0.41274 0.32968
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.029667 A ; 1.29890 degrees
The total displacement of the solvent system= 27.483284 A
The average solvent displacement square= 6.929641 A**2
The average total solvent displacement= 2.391512 A SD= 1.100141 A
The minimum and maximum total solvent displacements= 0.494534 7.477311 A
Average translational correlation between successive solvent moves= -0.12765
The acceptance-rate * average displacement**2= 0.000290 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.014860 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10252E-04 0.12194E-04 0.13933E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10286E-04 0.12188E-04 0.13933E-04
Number of crossing to neighboring cells in the current run:
0 51644 51179 50303 192 239 50237 245 230 49926
189 143 137 0 0 139 0 0 50265 180
152 132 1 0 130 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.85577 0.99669 ( -49.03 57.11 deg)
Average solvent orientational correlation between start and end= 0.46732 +/- 0.46730 ( 26.78 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1445E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2518E+01 0.2609E+01 0.2456E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4124E+06 kcal/mol
The oldest position is 3049 configurations old for solvent 107 probability of getting stuck= 0.149E-02
N= 700000 E=-.1045797E+04 <E>= -1055.23 Emn= -1096.8 ( 243K) Emx= -1008.2 ( 392K) Us= -0.15 a=0.33 m= 88 MOV A
E0,E1= 0.000000E+00 0.101743E+02 <E0>,<E1>= 0.0000000E+00 0.1115229E+02 <Us(12,6,1)>= 1.5354 -1.6663 -0.0211
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.23013 kcal/mol
Standard deviation = 13.57077 Range= 88.595 kcal/mol
Constant volume excess heat capacity= 9.58 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1519 SD= 0.5650 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1494 SD= 0.56 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1489 kcal/mol
Solute-solvent energy contributions: 0.15354E+01 (1/r**12) -0.16663E+01 (1/r**6) -0.21102E-01 (1/r) kcal/mol
Pressure= 0.709865E+03 atm Virial sum= 0.941691E+02 kcal/mol/A Solute virial sum= -0.161699E-10 kcal/mol/A
Virial sum components= 0.253828E+02 0.264086E+02 0.423777E+02
Solute virial sum components: -0.849901E-11 -0.516643E-11 -0.250441E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.27455E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11152E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 700000 is 0.220145E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.283357 -9.997501 -0.084406 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4303
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 75)
The smallest, largest and mean solvent acceptance rates= 0.27242 0.40972 0.33057
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.025798 A ; 1.11959 degrees
The total displacement of the solvent system= 29.580900 A
The average solvent displacement square= 8.027795 A**2
The average total solvent displacement= 2.577962 A SD= 1.175546 A
The minimum and maximum total solvent displacements= 0.601683 6.602369 A
Average translational correlation between successive solvent moves= -0.12724
The acceptance-rate * average displacement**2= 0.000220 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012945 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10398E-04 0.11891E-04 0.13359E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10909E-04 0.12300E-04 0.13359E-04
Number of crossing to neighboring cells in the current run:
0 51835 51365 50580 192 239 50496 245 230 50242
189 143 137 0 0 140 0 0 50600 180
152 135 1 0 131 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98373 0.99894 ( -56.36 57.23 deg)
Average solvent orientational correlation between start and end= 0.42828 +/- 0.48272 ( 24.54 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1231E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2255E+01 0.2148E+01 0.2205E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3512E+06 kcal/mol
The oldest position is 2502 configurations old for solvent 75 probability of getting stuck= 0.106E-01
N= 800000 E=-.1065289E+04 <E>= -1055.13 Emn= -1097.5 ( 708K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 86 MOV R
E0,E1= 0.000000E+00 0.191501E+01 <E0>,<E1>= 0.0000000E+00 0.1124065E+02 <Us(12,6,1)>= 1.5610 -1.7054 -0.0230
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.12766 kcal/mol
Standard deviation = 13.35561 Range= 89.282 kcal/mol
Constant volume excess heat capacity= 9.27 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1674 SD= 0.5604 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1649 SD= 0.56 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1644 kcal/mol
Solute-solvent energy contributions: 0.15610E+01 (1/r**12) -0.17054E+01 (1/r**6) -0.22999E-01 (1/r) kcal/mol
Pressure= 0.599443E+03 atm Virial sum= 0.109640E+03 kcal/mol/A Solute virial sum= -0.282228E-11 kcal/mol/A
Virial sum components= 0.334878E+02 0.278642E+02 0.482877E+02
Solute virial sum components: -0.266055E-12 -0.176434E-11 -0.791885E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.23232E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11241E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 800000 is 0.216355E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.487894 -10.232347 -0.091996 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4986
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.645 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 12)
The smallest, largest and mean solvent acceptance rates= 0.28076 0.40499 0.33103
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.022313 A ; 0.97960 degrees
The total displacement of the solvent system= 31.390442 A
The average solvent displacement square= 9.039999 A**2
The average total solvent displacement= 2.677610 A SD= 1.367626 A
The minimum and maximum total solvent displacements= 0.120513 6.859292 A
Average translational correlation between successive solvent moves= -0.12630
The acceptance-rate * average displacement**2= 0.000165 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.011216 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10352E-04 0.12242E-04 0.10552E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11047E-04 0.12466E-04 0.10552E-04
Number of crossing to neighboring cells in the current run:
0 52403 51900 50869 192 241 50777 245 230 50563
189 143 137 0 0 140 0 0 50916 180
152 135 1 0 131 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94142 0.99861 ( -53.94 57.22 deg)
Average solvent orientational correlation between start and end= 0.36832 +/- 0.53139 ( 21.10 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1047E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1892E+01 0.1964E+01 0.1908E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2989E+06 kcal/mol
The oldest position is 2198 configurations old for solvent 12 probability of getting stuck= 0.232E-01
N= 900000 E=-.1052190E+04 <E>= -1056.00 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.14 a=0.33 m= 103 MOV A
E0,E1= 0.000000E+00 0.446525E+02 <E0>,<E1>= 0.0000000E+00 0.1218849E+02 <Us(12,6,1)>= 1.6492 -1.7628 -0.0240
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.99694 kcal/mol
Standard deviation = 13.52058 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.50 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1376 SD= 0.5603 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1351 SD= 0.56 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1347 kcal/mol
Solute-solvent energy contributions: 0.16492E+01 (1/r**12) -0.17628E+01 (1/r**6) -0.23998E-01 (1/r) kcal/mol
Pressure= 0.527107E+03 atm Virial sum= 0.119774E+03 kcal/mol/A Solute virial sum= -0.487394E-10 kcal/mol/A
Virial sum components= 0.387203E+02 0.312470E+02 0.498072E+02
Solute virial sum components: -0.307929E-10 -0.302455E-11 -0.149219E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.33938E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12188E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 900000 is 0.252072E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.193311 -10.576597 -0.095992 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5634
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.620 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.28592 0.39962 0.33119
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.019717 A ; 0.85703 degrees
The total displacement of the solvent system= 33.935009 A
The average solvent displacement square= 10.564999 A**2
The average total solvent displacement= 2.966726 A SD= 1.327983 A
The minimum and maximum total solvent displacements= 0.519305 6.903578 A
Average translational correlation between successive solvent moves= -0.12642
The acceptance-rate * average displacement**2= 0.000129 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.009912 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12156E-04 0.12844E-04 0.12118E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12267E-04 0.12646E-04 0.11918E-04
Number of crossing to neighboring cells in the current run:
0 52746 52281 51376 192 241 51256 245 230 50982
189 143 137 0 0 140 0 0 51374 180
152 136 1 0 131 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98338 0.98321 ( -56.34 56.33 deg)
Average solvent orientational correlation between start and end= 0.28858 +/- 0.54139 ( 16.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9286E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1718E+01 0.1755E+01 0.1779E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2650E+06 kcal/mol
The oldest position is 2349 configurations old for solvent 19 probability of getting stuck= 0.155E-01
N=1000000 E=-.1066174E+04 <E>= -1056.26 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.12 a=0.33 m= 21 MOV R
E0,E1= 0.000000E+00 0.414573E+01 <E0>,<E1>= 0.0000000E+00 0.1275959E+02 <Us(12,6,1)>= 1.7053 -1.8058 -0.0198
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1056.26340 kcal/mol
Standard deviation = 13.49036 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.46 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1203 SD= 0.5857 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1178 SD= 0.59 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1172 kcal/mol
Solute-solvent energy contributions: 0.17053E+01 (1/r**12) -0.18058E+01 (1/r**6) -0.19827E-01 (1/r) kcal/mol
Pressure= 0.596215E+03 atm Virial sum= 0.110092E+03 kcal/mol/A Solute virial sum= -0.308565E-11 kcal/mol/A
Virial sum components= 0.364516E+02 0.298378E+02 0.438027E+02
Solute virial sum components: -0.381013E-12 -0.308143E-11 0.376791E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.40794E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12760E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1000000 is 0.272863E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.642485 -10.834547 -0.079310 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6230
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.616 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 41 c= -4.6 4.0 2.5 Eb= -27.708 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 26 successive rejections)
Solvent 78 c= -7.0 -3.4 -0.4 Eb= -16.462 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 30 successive rejections)
Solvent 99 c= -5.3 -3.2 -2.4 Eb= -26.800 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 24 successive rejections)
----- WARNING: above listed 3 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 30 (for solvent 78)
The smallest, largest and mean solvent acceptance rates= 0.28476 0.39237 0.33015
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.017149 A ; 0.75175 degrees
The total displacement of the solvent system= 37.040920 A
The average solvent displacement square= 12.587428 A**2
The average total solvent displacement= 3.215626 A SD= 1.499059 A
The minimum and maximum total solvent displacements= 0.439285 8.107357 A
Average translational correlation between successive solvent moves= -0.12740
The acceptance-rate * average displacement**2= 0.000097 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008598 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13309E-04 0.14463E-04 0.15199E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13032E-04 0.13736E-04 0.15204E-04
Number of crossing to neighboring cells in the current run:
0 53122 52624 51787 192 241 51660 246 230 51513
191 146 138 0 0 142 0 0 51915 182
153 136 1 0 134 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95755 0.98981 ( -54.86 56.71 deg)
Average solvent orientational correlation between start and end= 0.27589 +/- 0.53985 ( 15.81 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8650E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1491E+01 0.1574E+01 0.1577E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2468E+06 kcal/mol
The oldest position is 4433 configurations old for solvent 78 probability of getting stuck= 0.799E-05
N=1100000 E=-.1059755E+04 <E>= -1055.60 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.14 a=0.33 m= 17 MOV R
E0,E1= 0.000000E+00 0.814225E+01 <E0>,<E1>= 0.0000000E+00 0.1230019E+02 <Us(12,6,1)>= 1.6727 -1.7995 -0.0167
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.60366 kcal/mol
Standard deviation = 13.40799 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.35 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1435 SD= 0.5748 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1410 SD= 0.57 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1405 kcal/mol
Solute-solvent energy contributions: 0.16727E+01 (1/r**12) -0.17995E+01 (1/r**6) -0.16714E-01 (1/r) kcal/mol
Pressure= 0.554676E+03 atm Virial sum= 0.115912E+03 kcal/mol/A Solute virial sum= -0.491173E-11 kcal/mol/A
Virial sum components= 0.412831E+02 0.338739E+02 0.407551E+02
Solute virial sum components: 0.262489E-12 -0.728714E-12 -0.444550E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.33168E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12300E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1100000 is 0.251760E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.381660 -10.797200 -0.066858 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6888
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 40)
The smallest, largest and mean solvent acceptance rates= 0.28521 0.38498 0.33064
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.016293 A ; 0.71463 degrees
The total displacement of the solvent system= 40.225216 A
The average solvent displacement square= 14.844662 A**2
The average total solvent displacement= 3.508413 A SD= 1.592388 A
The minimum and maximum total solvent displacements= 0.463027 8.808177 A
Average translational correlation between successive solvent moves= -0.12645
The acceptance-rate * average displacement**2= 0.000088 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008184 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14467E-04 0.15814E-04 0.19349E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14026E-04 0.15114E-04 0.19436E-04
Number of crossing to neighboring cells in the current run:
0 53573 53034 52037 196 244 51911 248 234 51946
196 154 138 0 0 142 0 0 52444 182
155 136 1 0 134 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.89936 0.99657 ( -51.53 57.10 deg)
Average solvent orientational correlation between start and end= 0.21758 +/- 0.58171 ( 12.47 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7745E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1392E+01 0.1314E+01 0.1432E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2210E+06 kcal/mol
The oldest position is 1873 configurations old for solvent 19 probability of getting stuck= 0.763E-01
N=1200000 E=-.1048891E+04 <E>= -1055.08 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.14 a=0.33 m= 50 MOV A
E0,E1= 0.000000E+00 0.467786E+01 <E0>,<E1>= 0.0000000E+00 0.1213872E+02 <Us(12,6,1)>= 1.6535 -1.7822 -0.0150
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.08016 kcal/mol
Standard deviation = 13.27371 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.16 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51928E+01 kcal/mol
Solute-solvent energy= -0.1437 SD= 0.5744 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1409 SD= 0.57 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1405 kcal/mol
Solute-solvent energy contributions: 0.16535E+01 (1/r**12) -0.17822E+01 (1/r**6) -0.15036E-01 (1/r) kcal/mol
Pressure= 0.586123E+03 atm Virial sum= 0.111506E+03 kcal/mol/A Solute virial sum= -0.234767E-11 kcal/mol/A
Virial sum components= 0.410084E+02 0.323472E+02 0.381505E+02
Solute virial sum components: 0.343252E-12 -0.169493E-11 -0.995994E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.31406E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12139E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1200000 is 0.247487E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.228293 -10.693284 -0.060142 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7521
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.636 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 102 c= 4.3 5.3 -1.3 Eb= -19.948 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 102)
The smallest, largest and mean solvent acceptance rates= 0.28415 0.38476 0.33059
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.014709 A ; 0.64209 degrees
The total displacement of the solvent system= 41.741875 A
The average solvent displacement square= 15.985174 A**2
The average total solvent displacement= 3.664178 A SD= 1.599679 A
The minimum and maximum total solvent displacements= 0.690004 8.681413 A
Average translational correlation between successive solvent moves= -0.12606
The acceptance-rate * average displacement**2= 0.000072 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007391 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14803E-04 0.15093E-04 0.17363E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14948E-04 0.15838E-04 0.18170E-04
Number of crossing to neighboring cells in the current run:
0 53853 53336 52339 198 245 52231 248 235 52403
200 161 138 0 0 143 0 0 53007 184
161 136 1 0 136 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96392 0.98822 ( -55.23 56.62 deg)
Average solvent orientational correlation between start and end= 0.15212 +/- 0.58249 ( 8.72 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7402E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1268E+01 0.1270E+01 0.1316E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2112E+06 kcal/mol
The oldest position is 2420 configurations old for solvent 102 probability of getting stuck= 0.106E-01
N=1300000 E=-.1051638E+04 <E>= -1055.73 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.13 a=0.33 m= 16 MOV A
E0,E1= 0.000000E+00 0.144849E+02 <E0>,<E1>= 0.0000000E+00 0.1233416E+02 <Us(12,6,1)>= 1.6671 -1.7840 -0.0166
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.72781 kcal/mol
Standard deviation = 13.43991 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.39 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52385E+01 kcal/mol
Solute-solvent energy= -0.1336 SD= 0.5819 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1307 SD= 0.58 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1303 kcal/mol
Solute-solvent energy contributions: 0.16671E+01 (1/r**12) -0.17840E+01 (1/r**6) -0.16606E-01 (1/r) kcal/mol
Pressure= 0.597820E+03 atm Virial sum= 0.109867E+03 kcal/mol/A Solute virial sum= -0.661008E-11 kcal/mol/A
Virial sum components= 0.415609E+02 0.297781E+02 0.385283E+02
Solute virial sum components: -0.788810E-12 -0.469358E-12 -0.535191E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.35350E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12334E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1300000 is 0.256578E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.336464 -10.704254 -0.066425 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8155
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.646 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 47)
The smallest, largest and mean solvent acceptance rates= 0.28245 0.38508 0.33015
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013327 A ; 0.58622 degrees
The total displacement of the solvent system= 43.392990 A
The average solvent displacement square= 17.274786 A**2
The average total solvent displacement= 3.754612 A SD= 1.782604 A
The minimum and maximum total solvent displacements= 0.688503 9.914441 A
Average translational correlation between successive solvent moves= -0.12592
The acceptance-rate * average displacement**2= 0.000059 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006693 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14591E-04 0.14779E-04 0.16774E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14992E-04 0.15671E-04 0.16817E-04
Number of crossing to neighboring cells in the current run:
0 54206 53680 52580 198 247 52389 250 235 52734
200 163 138 0 0 143 0 0 53370 184
161 136 1 0 136 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99705 0.97848 ( -57.13 56.06 deg)
Average solvent orientational correlation between start and end= 0.09557 +/- 0.57360 ( 5.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6826E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1220E+01 0.1250E+01 0.1197E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1948E+06 kcal/mol
The oldest position is 2759 configurations old for solvent 56 probability of getting stuck= 0.325E-02
N=1400000 E=-.1036719E+04 <E>= -1055.97 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.11 a=0.33 m= 33 MOV A
E0,E1= 0.000000E+00 0.284426E+02 <E0>,<E1>= 0.0000000E+00 0.1282440E+02 <Us(12,6,1)>= 1.7034 -1.7961 -0.0151
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1055.96827 kcal/mol
Standard deviation = 13.24924 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.13 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52385E+01 kcal/mol
Solute-solvent energy= -0.1079 SD= 0.6193 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1050 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1045 kcal/mol
Solute-solvent energy contributions: 0.17034E+01 (1/r**12) -0.17961E+01 (1/r**6) -0.15109E-01 (1/r) kcal/mol
Pressure= 0.549920E+03 atm Virial sum= 0.116578E+03 kcal/mol/A Solute virial sum= -0.110778E-10 kcal/mol/A
Virial sum components= 0.436918E+02 0.332643E+02 0.396222E+02
Solute virial sum components: -0.236448E-11 -0.190070E-11 -0.681261E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.46178E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12824E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1400000 is 0.278980E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.626807 -10.776576 -0.060434 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8805
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.660 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 8)
The smallest, largest and mean solvent acceptance rates= 0.28392 0.38406 0.33031
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012727 A ; 0.55535 degrees
The total displacement of the solvent system= 44.794380 A
The average solvent displacement square= 18.408590 A**2
The average total solvent displacement= 3.863796 A SD= 1.865386 A
The minimum and maximum total solvent displacements= 0.189601 10.577648 A
Average translational correlation between successive solvent moves= -0.12584
The acceptance-rate * average displacement**2= 0.000054 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006394 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14266E-04 0.14830E-04 0.14553E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14850E-04 0.15757E-04 0.14072E-04
Number of crossing to neighboring cells in the current run:
0 54667 54116 52859 198 247 52649 250 235 52951
200 163 138 0 0 143 0 0 53594 184
161 136 1 0 136 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99581 0.99533 ( -57.06 57.03 deg)
Average solvent orientational correlation between start and end= 0.07511 +/- 0.62214 ( 4.30 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6115E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1089E+01 0.1140E+01 0.1048E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1745E+06 kcal/mol
The oldest position is 1447 configurations old for solvent 82 probability of getting stuck= 0.329E+00
N=1500000 E=-.1062582E+04 <E>= -1056.12 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.11 a=0.33 m= 37 MOV R
E0,E1= 0.000000E+00 0.137995E+02 <E0>,<E1>= 0.0000000E+00 0.1295198E+02 <Us(12,6,1)>= 1.7196 -1.8130 -0.0144
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1056.12019 kcal/mol
Standard deviation = 13.12786 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 8.96 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52385E+01 kcal/mol
Solute-solvent energy= -0.1078 SD= 0.6117 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1051 SD= 0.61 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1045 kcal/mol
Solute-solvent energy contributions: 0.17196E+01 (1/r**12) -0.18130E+01 (1/r**6) -0.14416E-01 (1/r) kcal/mol
Pressure= 0.518662E+03 atm Virial sum= 0.120958E+03 kcal/mol/A Solute virial sum= -0.501237E-11 kcal/mol/A
Virial sum components= 0.437435E+02 0.348188E+02 0.423954E+02
Solute virial sum components: -0.124470E-11 -0.311363E-11 -0.654046E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.46018E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12952E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1500000 is 0.282115E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.756858 -10.878046 -0.057665 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9480
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.653 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 17)
The smallest, largest and mean solvent acceptance rates= 0.28397 0.38288 0.33065
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011970 A ; 0.52087 degrees
The total displacement of the solvent system= 47.024105 A
The average solvent displacement square= 20.286848 A**2
The average total solvent displacement= 4.038997 A SD= 1.993327 A
The minimum and maximum total solvent displacements= 0.658112 11.500478 A
Average translational correlation between successive solvent moves= -0.12547
The acceptance-rate * average displacement**2= 0.000047 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006019 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14931E-04 0.15324E-04 0.15399E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15135E-04 0.15660E-04 0.14422E-04
Number of crossing to neighboring cells in the current run:
0 54965 54508 53178 198 247 52977 250 235 53223
200 163 138 0 0 143 0 0 53828 184
161 136 1 0 136 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94343 0.99993 ( -54.05 57.29 deg)
Average solvent orientational correlation between start and end= 0.10184 +/- 0.56956 ( 5.84 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5647E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9942E+00 0.1087E+01 0.1025E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1611E+06 kcal/mol
The oldest position is 2205 configurations old for solvent 101 probability of getting stuck= 0.235E-01
N=1600000 E=-.1062766E+04 <E>= -1056.11 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.12 a=0.33 m= 25 MOV R
E0,E1= 0.000000E+00 0.102418E+02 <E0>,<E1>= 0.0000000E+00 0.1296780E+02 <Us(12,6,1)>= 1.7322 -1.8369 -0.0132
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1056.11431 kcal/mol
Standard deviation = 13.36855 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52385E+01 kcal/mol
Solute-solvent energy= -0.1178 SD= 0.6082 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1151 SD= 0.61 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1146 kcal/mol
Solute-solvent energy contributions: 0.17322E+01 (1/r**12) -0.18369E+01 (1/r**6) -0.13163E-01 (1/r) kcal/mol
Pressure= 0.567648E+03 atm Virial sum= 0.114094E+03 kcal/mol/A Solute virial sum= -0.296226E-11 kcal/mol/A
Virial sum components= 0.423684E+02 0.305049E+02 0.412212E+02
Solute virial sum components: 0.216102E-12 -0.251578E-11 -0.662577E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.42170E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12968E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1600000 is 0.278377E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.857842 -11.021420 -0.052650 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10096
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 79)
The smallest, largest and mean solvent acceptance rates= 0.28578 0.37880 0.33019
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010790 A ; 0.47261 degrees
The total displacement of the solvent system= 49.896740 A
The average solvent displacement square= 22.841145 A**2
The average total solvent displacement= 4.310282 A SD= 2.064610 A
The minimum and maximum total solvent displacements= 1.316141 12.897614 A
Average translational correlation between successive solvent moves= -0.12564
The acceptance-rate * average displacement**2= 0.000038 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005421 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15896E-04 0.17251E-04 0.15993E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15556E-04 0.16407E-04 0.15435E-04
Number of crossing to neighboring cells in the current run:
0 55136 54666 53507 199 251 53305 253 235 53591
200 163 138 0 0 143 0 0 54074 184
161 136 1 0 136 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99690 0.98276 ( -57.12 56.31 deg)
Average solvent orientational correlation between start and end= 0.11144 +/- 0.61822 ( 6.39 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5469E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9692E+00 0.1002E+01 0.9983E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1561E+06 kcal/mol
The oldest position is 1901 configurations old for solvent 79 probability of getting stuck= 0.772E-01
N=1700000 E=-.1038805E+04 <E>= -1056.13 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.10 a=0.33 m= 14 MOV R
E0,E1= 0.000000E+00 0.102722E+02 <E0>,<E1>= 0.0000000E+00 0.1328811E+02 <Us(12,6,1)>= 1.7570 -1.8479 -0.0104
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1056.13280 kcal/mol
Standard deviation = 13.19193 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1012 SD= 0.6165 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0984 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0979 kcal/mol
Solute-solvent energy contributions: 0.17570E+01 (1/r**12) -0.18479E+01 (1/r**6) -0.10358E-01 (1/r) kcal/mol
Pressure= 0.549874E+03 atm Virial sum= 0.116585E+03 kcal/mol/A Solute virial sum= -0.300275E-11 kcal/mol/A
Virial sum components= 0.440564E+02 0.320130E+02 0.405153E+02
Solute virial sum components: -0.545744E-12 -0.213316E-11 -0.323847E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.46653E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13288E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1700000 is 0.292757E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.056316 -11.087314 -0.041434 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10713
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 84)
The smallest, largest and mean solvent acceptance rates= 0.28531 0.37442 0.33031
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010459 A ; 0.45714 degrees
The total displacement of the solvent system= 52.432594 A
The average solvent displacement square= 25.221807 A**2
The average total solvent displacement= 4.515447 A SD= 2.198306 A
The minimum and maximum total solvent displacements= 0.430740 12.298056 A
Average translational correlation between successive solvent moves= -0.12545
The acceptance-rate * average displacement**2= 0.000036 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005257 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.16555E-04 0.17980E-04 0.18473E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16083E-04 0.17094E-04 0.18503E-04
Number of crossing to neighboring cells in the current run:
0 55388 54991 53830 199 254 53623 255 237 53906
201 163 146 0 0 145 0 0 54373 184
161 145 1 0 139 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99337 0.99812 ( -56.92 57.19 deg)
Average solvent orientational correlation between start and end= 0.03482 +/- 0.60581 ( 2.00 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5059E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8996E+00 0.8400E+00 0.9063E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1444E+06 kcal/mol
The oldest position is 1575 configurations old for solvent 84 probability of getting stuck= 0.234E+00
N=1800000 E=-.1070049E+04 <E>= -1056.42 Emn= -1105.2 ( 859K) Emx= -1008.2 ( 392K) Us= -0.12 a=0.33 m= 60 MOV R
E0,E1= 0.000000E+00 0.447616E+01 <E0>,<E1>= 0.0000000E+00 0.1277885E+02 <Us(12,6,1)>= 1.7158 -1.8290 -0.0104
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1056.41731 kcal/mol
Standard deviation = 13.32201 Range= 96.957 kcal/mol
Constant volume excess heat capacity= 9.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1236 SD= 0.6100 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1207 SD= 0.61 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1200 kcal/mol
Solute-solvent energy contributions: 0.17158E+01 (1/r**12) -0.18290E+01 (1/r**6) -0.10403E-01 (1/r) kcal/mol
Pressure= 0.500981E+03 atm Virial sum= 0.123435E+03 kcal/mol/A Solute virial sum= -0.127491E-11 kcal/mol/A
Virial sum components= 0.463719E+02 0.345964E+02 0.424667E+02
Solute virial sum components: -0.184356E-12 -0.485327E-12 -0.605225E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38210E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12779E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1800000 is 0.271071E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.726054 -10.973729 -0.041612 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11379
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.673 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.28848 0.37476 0.33065
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010014 A ; 0.43676 degrees
The total displacement of the solvent system= 53.302784 A
The average solvent displacement square= 26.065933 A**2
The average total solvent displacement= 4.613968 A SD= 2.185687 A
The minimum and maximum total solvent displacements= 0.980601 11.155637 A
Average translational correlation between successive solvent moves= -0.12545
The acceptance-rate * average displacement**2= 0.000033 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005036 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15947E-04 0.17223E-04 0.16801E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16441E-04 0.17089E-04 0.18060E-04
Number of crossing to neighboring cells in the current run:
0 55805 55418 54201 199 255 53932 258 238 54223
203 166 149 0 0 145 0 0 54649 187
164 152 1 0 144 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97812 0.99503 ( -56.04 57.01 deg)
Average solvent orientational correlation between start and end= 0.02960 +/- 0.58218 ( 1.70 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4674E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8393E+00 0.8363E+00 0.8524E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1334E+06 kcal/mol
The oldest position is 1825 configurations old for solvent 33 probability of getting stuck= 0.112E+00
N=1900000 E=-.1074063E+04 <E>= -1057.52 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.15 a=0.33 m= 87 MOV A
E0,E1= 0.000000E+00 -0.503677E+00 <E0>,<E1>= 0.0000000E+00 0.1212766E+02 <Us(12,6,1)>= 1.6620 -1.8034 -0.0093
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1057.51739 kcal/mol
Standard deviation = 14.05996 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.28 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1507 SD= 0.6063 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1478 SD= 0.61 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1471 kcal/mol
Solute-solvent energy contributions: 0.16620E+01 (1/r**12) -0.18034E+01 (1/r**6) -0.93174E-02 (1/r) kcal/mol
Pressure= 0.474919E+03 atm Virial sum= 0.127086E+03 kcal/mol/A Solute virial sum= 0.100735E-12 kcal/mol/A
Virial sum components= 0.493390E+02 0.347377E+02 0.430096E+02
Solute virial sum components: -0.120674E-12 -0.225721E-13 0.243981E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.27590E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12128E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 1900000 is 0.243843E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.295997 -10.820294 -0.037270 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11979
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 40)
The smallest, largest and mean solvent acceptance rates= 0.29245 0.37279 0.33037
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009144 A ; 0.39535 degrees
The total displacement of the solvent system= 54.616653 A
The average solvent displacement square= 27.366777 A**2
The average total solvent displacement= 4.684515 A SD= 2.328539 A
The minimum and maximum total solvent displacements= 0.750225 11.199876 A
Average translational correlation between successive solvent moves= -0.12568
The acceptance-rate * average displacement**2= 0.000028 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004595 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15721E-04 0.16802E-04 0.16820E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16399E-04 0.16889E-04 0.18045E-04
Number of crossing to neighboring cells in the current run:
0 56216 55711 54494 199 255 54230 258 238 54489
203 167 151 0 0 146 0 0 54837 187
164 153 1 0 151 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95119 0.98824 ( -54.50 56.62 deg)
Average solvent orientational correlation between start and end= 0.06585 +/- 0.56480 ( 3.77 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4522E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8334E+00 0.8069E+00 0.8312E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1290E+06 kcal/mol
The oldest position is 2143 configurations old for solvent 40 probability of getting stuck= 0.352E-01
N=2000000 E=-.1049127E+04 <E>= -1058.20 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 57 MOV A
E0,E1= 0.000000E+00 0.367406E+01 <E0>,<E1>= 0.0000000E+00 0.1165414E+02 <Us(12,6,1)>= 1.6230 -1.7850 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1058.19595 kcal/mol
Standard deviation = 14.19006 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.47 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1705 SD= 0.6025 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1673 SD= 0.60 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1666 kcal/mol
Solute-solvent energy contributions: 0.16230E+01 (1/r**12) -0.17850E+01 (1/r**6) -0.84978E-02 (1/r) kcal/mol
Pressure= 0.467596E+03 atm Virial sum= 0.128112E+03 kcal/mol/A Solute virial sum= -0.946711E-12 kcal/mol/A
Virial sum components= 0.489892E+02 0.344724E+02 0.446506E+02
Solute virial sum components: -0.266209E-12 -0.843513E-12 0.163011E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.20271E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11654E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2000000 is 0.224008E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.984060 -10.709987 -0.033991 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12585
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.672 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 99)
The smallest, largest and mean solvent acceptance rates= 0.29552 0.36994 0.33023
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008777 A ; 0.38209 degrees
The total displacement of the solvent system= 55.019901 A
The average solvent displacement square= 27.772383 A**2
The average total solvent displacement= 4.724522 A SD= 2.334797 A
The minimum and maximum total solvent displacements= 1.055295 11.514154 A
Average translational correlation between successive solvent moves= -0.12571
The acceptance-rate * average displacement**2= 0.000025 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004410 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14888E-04 0.15185E-04 0.15606E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16063E-04 0.16053E-04 0.16241E-04
Number of crossing to neighboring cells in the current run:
0 56377 55892 54802 199 255 54551 258 239 54887
203 167 166 0 0 153 0 0 55114 187
164 161 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98701 0.98598 ( -56.55 56.49 deg)
Average solvent orientational correlation between start and end= 0.08753 +/- 0.52409 ( 5.02 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4298E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7927E+00 0.7740E+00 0.7675E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1226E+06 kcal/mol
The oldest position is 2611 configurations old for solvent 99 probability of getting stuck= 0.721E-02
N=2100000 E=-.1024525E+04 <E>= -1057.85 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.18 a=0.33 m= 65 MOV A
E0,E1= 0.000000E+00 0.136823E+02 <E0>,<E1>= 0.0000000E+00 0.1137305E+02 <Us(12,6,1)>= 1.6012 -1.7760 -0.0094
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1057.84964 kcal/mol
Standard deviation = 14.21541 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.51 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1843 SD= 0.5964 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1808 SD= 0.60 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1800 kcal/mol
Solute-solvent energy contributions: 0.16012E+01 (1/r**12) -0.17760E+01 (1/r**6) -0.94118E-02 (1/r) kcal/mol
Pressure= 0.476277E+03 atm Virial sum= 0.126896E+03 kcal/mol/A Solute virial sum= -0.229289E-11 kcal/mol/A
Virial sum components= 0.494398E+02 0.342011E+02 0.432552E+02
Solute virial sum components: -0.364502E-13 -0.601704E-12 -0.165474E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.15763E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11373E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2100000 is 0.211561E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.809544 -10.656288 -0.037647 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13266
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.671 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 108 c= -2.7 2.0 -2.9 Eb= -19.455 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 45 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 45 (for solvent 108)
The smallest, largest and mean solvent acceptance rates= 0.30087 0.36879 0.33042
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008515 A ; 0.37394 degrees
The total displacement of the solvent system= 56.958622 A
The average solvent displacement square= 29.764078 A**2
The average total solvent displacement= 4.926157 A SD= 2.344581 A
The minimum and maximum total solvent displacements= 1.348685 12.653365 A
Average translational correlation between successive solvent moves= -0.12537
The acceptance-rate * average displacement**2= 0.000024 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004281 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15526E-04 0.15615E-04 0.16222E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.16083E-04 0.15801E-04 0.15635E-04
Number of crossing to neighboring cells in the current run:
0 56724 56278 55065 200 255 54765 259 239 55264
207 169 168 0 0 154 0 0 55471 188
167 162 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98453 0.96271 ( -56.41 55.16 deg)
Average solvent orientational correlation between start and end= 0.02008 +/- 0.58034 ( 1.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4108E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7588E+00 0.6936E+00 0.7211E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1172E+06 kcal/mol
The oldest position is 4764 configurations old for solvent 108 probability of getting stuck= 0.236E-05
N=2200000 E=-.1065505E+04 <E>= -1058.17 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.18 a=0.33 m= 11 MOV R
E0,E1= 0.000000E+00 0.223563E+01 <E0>,<E1>= 0.0000000E+00 0.1147838E+02 <Us(12,6,1)>= 1.6056 -1.7717 -0.0095
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1058.17065 kcal/mol
Standard deviation = 14.24426 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.55 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1756 SD= 0.6015 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1721 SD= 0.60 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1714 kcal/mol
Solute-solvent energy contributions: 0.16056E+01 (1/r**12) -0.17717E+01 (1/r**6) -0.95173E-02 (1/r) kcal/mol
Pressure= 0.514828E+03 atm Virial sum= 0.121495E+03 kcal/mol/A Solute virial sum= -0.313844E-12 kcal/mol/A
Virial sum components= 0.471801E+02 0.337496E+02 0.405652E+02
Solute virial sum components: 0.122461E-12 0.790759E-13 -0.515381E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.17942E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11478E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2200000 is 0.217673E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.845079 -10.630278 -0.038069 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13907
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 8)
The smallest, largest and mean solvent acceptance rates= 0.30269 0.36866 0.33005
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007832 A ; 0.34273 degrees
The total displacement of the solvent system= 57.813580 A
The average solvent displacement square= 30.664314 A**2
The average total solvent displacement= 4.963037 A SD= 2.456132 A
The minimum and maximum total solvent displacements= 0.905051 14.145618 A
Average translational correlation between successive solvent moves= -0.12571
The acceptance-rate * average displacement**2= 0.000020 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003934 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15091E-04 0.14382E-04 0.14825E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15802E-04 0.15245E-04 0.13834E-04
Number of crossing to neighboring cells in the current run:
0 56894 56399 55420 204 255 55037 265 240 55666
207 169 168 0 0 154 0 0 55892 188
167 162 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98691 0.98666 ( -56.55 56.53 deg)
Average solvent orientational correlation between start and end= 0.11282 +/- 0.56559 ( 6.46 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4071E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6886E+00 0.7129E+00 0.6943E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1162E+06 kcal/mol
The oldest position is 1646 configurations old for solvent 25 probability of getting stuck= 0.164E+00
N=2300000 E=-.1088614E+04 <E>= -1058.40 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.19 a=0.33 m= 40 MOV R
E0,E1= 0.000000E+00 -0.546342E+00 <E0>,<E1>= 0.0000000E+00 0.1133247E+02 <Us(12,6,1)>= 1.5975 -1.7743 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1058.40141 kcal/mol
Standard deviation = 14.16720 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.44 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1852 SD= 0.5951 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1818 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1811 kcal/mol
Solute-solvent energy contributions: 0.15975E+01 (1/r**12) -0.17743E+01 (1/r**6) -0.84776E-02 (1/r) kcal/mol
Pressure= 0.526580E+03 atm Virial sum= 0.119848E+03 kcal/mol/A Solute virial sum= 0.682697E-13 kcal/mol/A
Virial sum components= 0.459034E+02 0.334663E+02 0.404787E+02
Solute virial sum components: 0.101141E-13 0.153762E-12 -0.956064E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.13930E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11332E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2300000 is 0.210070E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.780364 -10.645756 -0.033910 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 14527
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.658 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 78)
The smallest, largest and mean solvent acceptance rates= 0.30288 0.36959 0.32997
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007637 A ; 0.33484 degrees
The total displacement of the solvent system= 59.548233 A
The average solvent displacement square= 32.532036 A**2
The average total solvent displacement= 5.143611 A SD= 2.464812 A
The minimum and maximum total solvent displacements= 0.729404 13.021765 A
Average translational correlation between successive solvent moves= -0.12557
The acceptance-rate * average displacement**2= 0.000019 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003836 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15315E-04 0.14739E-04 0.13844E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15666E-04 0.15107E-04 0.12684E-04
Number of crossing to neighboring cells in the current run:
0 57200 56665 55707 207 256 55282 266 243 56026
207 169 168 0 0 154 0 0 56292 188
167 162 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99837 0.98929 ( -57.20 56.68 deg)
Average solvent orientational correlation between start and end= 0.02604 +/- 0.55539 ( 1.49 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3942E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7137E+00 0.6456E+00 0.6765E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1125E+06 kcal/mol
The oldest position is 2038 configurations old for solvent 78 probability of getting stuck= 0.527E-01
N=2400000 E=-.1064725E+04 <E>= -1059.13 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.19 a=0.33 m= 66 MOV A
E0,E1= 0.000000E+00 0.342204E+02 <E0>,<E1>= 0.0000000E+00 0.1118936E+02 <Us(12,6,1)>= 1.5887 -1.7753 -0.0068
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1059.13300 kcal/mol
Standard deviation = 14.45391 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.86 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1934 SD= 0.5940 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1901 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1895 kcal/mol
Solute-solvent energy contributions: 0.15887E+01 (1/r**12) -0.17753E+01 (1/r**6) -0.68437E-02 (1/r) kcal/mol
Pressure= 0.529716E+03 atm Virial sum= 0.119409E+03 kcal/mol/A Solute virial sum= -0.445626E-11 kcal/mol/A
Virial sum components= 0.458533E+02 0.337042E+02 0.398514E+02
Solute virial sum components: -0.156094E-12 -0.232236E-11 -0.197781E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12080E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11189E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2400000 is 0.203046E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.709428 -10.651589 -0.027375 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 15156
Number of full round-off error eliminations= 4
Number of geometry improvement trys= 4 failures= 0
Maximum solvent acceptance rate= 0.661 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.30342 0.37081 0.32977
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007253 A ; 0.31624 degrees
The total displacement of the solvent system= 60.111862 A
The average solvent displacement square= 33.150787 A**2
The average total solvent displacement= 5.172112 A SD= 2.529831 A
The minimum and maximum total solvent displacements= 1.135023 14.384397 A
Average translational correlation between successive solvent moves= -0.12583
The acceptance-rate * average displacement**2= 0.000017 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003641 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.15069E-04 0.14305E-04 0.12887E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15377E-04 0.14766E-04 0.12461E-04
Number of crossing to neighboring cells in the current run:
0 57423 56890 56167 211 256 55718 273 250 56404
207 169 168 0 0 154 0 0 56484 188
167 162 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97293 0.98067 ( -55.74 56.19 deg)
Average solvent orientational correlation between start and end= 0.05500 +/- 0.57584 ( 3.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3663E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6438E+00 0.6723E+00 0.6914E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1045E+06 kcal/mol
The oldest position is 1978 configurations old for solvent 1 probability of getting stuck= 0.530E-01
N=2500000 E=-.1076752E+04 <E>= -1059.24 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.20 a=0.33 m= 99 MOV R
E0,E1= 0.000000E+00 0.680759E+01 <E0>,<E1>= 0.0000000E+00 0.1104694E+02 <Us(12,6,1)>= 1.5812 -1.7783 -0.0065
Accumulators are refreshed at Nmc= 2500000 Energy changes: total= 0.147E-01 solute-solvent=-0.438E-08 solvent-solvent= 0.148E-01
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1059.23737 kcal/mol
Standard deviation = 14.35694 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2036 SD= 0.5880 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2002 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1997 kcal/mol
Solute-solvent energy contributions: 0.15812E+01 (1/r**12) -0.17783E+01 (1/r**6) -0.64924E-02 (1/r) kcal/mol
Pressure= 0.544471E+03 atm Virial sum= 0.117342E+03 kcal/mol/A Solute virial sum= -0.949060E-12 kcal/mol/A
Virial sum components= 0.448094E+02 0.341384E+02 0.383940E+02
Solute virial sum components: -0.147932E-12 -0.253514E-12 -0.547614E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.84535E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11047E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2500000 is 0.195389E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.649643 -10.669782 -0.025970 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 15782
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.659 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 27)
The smallest, largest and mean solvent acceptance rates= 0.30045 0.37177 0.32951
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006929 A ; 0.30141 degrees
The total displacement of the solvent system= 61.244850 A
The average solvent displacement square= 34.412216 A**2
The average total solvent displacement= 5.251236 A SD= 2.614715 A
The minimum and maximum total solvent displacements= 0.429656 13.576898 A
Average translational correlation between successive solvent moves= -0.12611
The acceptance-rate * average displacement**2= 0.000016 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003476 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14925E-04 0.14175E-04 0.11488E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.15123E-04 0.14451E-04 0.11873E-04
Number of crossing to neighboring cells in the current run:
0 57808 57306 56467 212 257 56034 276 258 56731
207 169 169 0 0 157 0 0 56815 188
168 162 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96785 0.99067 ( -55.45 56.76 deg)
Average solvent orientational correlation between start and end= 0.03288 +/- 0.56644 ( 1.88 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3533E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6191E+00 0.6431E+00 0.6112E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1008E+06 kcal/mol
The oldest position is 1825 configurations old for solvent 27 probability of getting stuck= 0.115E+00
N=2600000 E=-.1073087E+04 <E>= -1059.62 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.21 a=0.33 m= 102 MOV A
E0,E1= 0.000000E+00 0.737015E+00 <E0>,<E1>= 0.0000000E+00 0.1094859E+02 <Us(12,6,1)>= 1.5727 -1.7741 -0.0052
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1059.62453 kcal/mol
Standard deviation = 14.39406 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.77 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2067 SD= 0.5837 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2033 SD= 0.58 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2028 kcal/mol
Solute-solvent energy contributions: 0.15727E+01 (1/r**12) -0.17741E+01 (1/r**6) -0.52332E-02 (1/r) kcal/mol
Pressure= 0.571385E+03 atm Virial sum= 0.113571E+03 kcal/mol/A Solute virial sum= -0.773943E-13 kcal/mol/A
Virial sum components= 0.436974E+02 0.319348E+02 0.379387E+02
Solute virial sum components: -0.243237E-13 -0.783695E-13 0.252988E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.65898E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10949E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2600000 is 0.191557E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.581288 -10.644787 -0.020933 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 16396
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.665 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 10)
The smallest, largest and mean solvent acceptance rates= 0.30120 0.36907 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006577 A ; 0.28562 degrees
The total displacement of the solvent system= 61.088993 A
The average solvent displacement square= 34.237293 A**2
The average total solvent displacement= 5.229008 A SD= 2.625790 A
The minimum and maximum total solvent displacements= 1.110940 12.179355 A
Average translational correlation between successive solvent moves= -0.12632
The acceptance-rate * average displacement**2= 0.000014 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003297 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13998E-04 0.13048E-04 0.10214E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.14675E-04 0.13602E-04 0.11224E-04
Number of crossing to neighboring cells in the current run:
0 58119 57561 56714 215 259 56292 289 259 57113
207 169 169 0 0 157 0 0 57230 188
168 162 1 0 152 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99803 0.96496 ( -57.18 55.29 deg)
Average solvent orientational correlation between start and end= 0.10012 +/- 0.54543 ( 5.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3449E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6338E+00 0.6303E+00 0.6067E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9843E+05 kcal/mol
The oldest position is 1533 configurations old for solvent 10 probability of getting stuck= 0.240E+00
N=2700000 E=-.1069579E+04 <E>= -1059.90 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.21 a=0.33 m= 15 MOV R
E0,E1= 0.000000E+00 0.467236E+01 <E0>,<E1>= 0.0000000E+00 0.1081721E+02 <Us(12,6,1)>= 1.5620 -1.7689 -0.0057
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1059.89754 kcal/mol
Standard deviation = 14.36229 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2127 SD= 0.5772 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2092 SD= 0.58 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2087 kcal/mol
Solute-solvent energy contributions: 0.15620E+01 (1/r**12) -0.17689E+01 (1/r**6) -0.57128E-02 (1/r) kcal/mol
Pressure= 0.595994E+03 atm Virial sum= 0.110123E+03 kcal/mol/A Solute virial sum= -0.498164E-12 kcal/mol/A
Virial sum components= 0.430004E+02 0.301942E+02 0.369284E+02
Solute virial sum components: -0.189366E-12 -0.276236E-12 -0.325622E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38368E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10817E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2700000 is 0.185934E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.495728 -10.613541 -0.022851 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 17033
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 2)
The smallest, largest and mean solvent acceptance rates= 0.29924 0.36778 0.32899
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006470 A ; 0.28282 degrees
The total displacement of the solvent system= 61.477921 A
The average solvent displacement square= 34.674629 A**2
The average total solvent displacement= 5.209293 A SD= 2.745522 A
The minimum and maximum total solvent displacements= 0.604233 13.485150 A
Average translational correlation between successive solvent moves= -0.12635
The acceptance-rate * average displacement**2= 0.000014 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003242 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13394E-04 0.12428E-04 0.95652E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13963E-04 0.12934E-04 0.10351E-04
Number of crossing to neighboring cells in the current run:
0 58645 57925 57206 218 259 56770 289 259 57560
207 169 169 0 0 157 0 0 57518 188
168 162 1 0 153 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98989 0.97999 ( -56.72 56.15 deg)
Average solvent orientational correlation between start and end= 0.04871 +/- 0.55079 ( 2.79 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3302E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5829E+00 0.5589E+00 0.6114E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9423E+05 kcal/mol
The oldest position is 2223 configurations old for solvent 70 probability of getting stuck= 0.247E-01
N=2800000 E=-.1064876E+04 <E>= -1060.15 Emn= -1113.0 (1849K) Emx= -1008.2 ( 392K) Us= -0.21 a=0.33 m= 52 MOV R
E0,E1= 0.000000E+00 0.144060E+02 <E0>,<E1>= 0.0000000E+00 0.1093180E+02 <Us(12,6,1)>= 1.5725 -1.7752 -0.0065
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.15106 kcal/mol
Standard deviation = 14.35624 Range= 104.740 kcal/mol
Constant volume excess heat capacity= 10.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2092 SD= 0.5864 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2058 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2053 kcal/mol
Solute-solvent energy contributions: 0.15725E+01 (1/r**12) -0.17752E+01 (1/r**6) -0.64967E-02 (1/r) kcal/mol
Pressure= 0.611580E+03 atm Virial sum= 0.107939E+03 kcal/mol/A Solute virial sum= -0.145506E-11 kcal/mol/A
Virial sum components= 0.412813E+02 0.296687E+02 0.369894E+02
Solute virial sum components: -0.400193E-12 -0.668346E-12 -0.386522E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.54573E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.10932E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2800000 is 0.190252E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.579677 -10.651172 -0.025987 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 17650
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.659 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 3)
The smallest, largest and mean solvent acceptance rates= 0.30081 0.36671 0.32876
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006177 A ; 0.26885 degrees
The total displacement of the solvent system= 60.374229 A
The average solvent displacement square= 33.440804 A**2
The average total solvent displacement= 5.140479 A SD= 2.648827 A
The minimum and maximum total solvent displacements= 0.478255 12.981001 A
Average translational correlation between successive solvent moves= -0.12659
The acceptance-rate * average displacement**2= 0.000013 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003093 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12040E-04 0.10737E-04 0.67489E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13222E-04 0.11420E-04 0.83158E-05
Number of crossing to neighboring cells in the current run:
0 58913 58177 57510 218 259 57255 289 261 57880
207 169 170 0 0 162 0 0 57793 188
168 168 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99886 0.93285 ( -57.23 53.45 deg)
Average solvent orientational correlation between start and end= 0.09290 +/- 0.56794 ( 5.32 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3219E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5568E+00 0.5701E+00 0.5738E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9187E+05 kcal/mol
The oldest position is 1907 configurations old for solvent 95 probability of getting stuck= 0.801E-01
N=2900000 E=-.1049164E+04 <E>= -1060.38 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.20 a=0.33 m= 4 MOV R
E0,E1= 0.000000E+00 0.140326E+02 <E0>,<E1>= 0.0000000E+00 0.1119934E+02 <Us(12,6,1)>= 1.5952 -1.7872 -0.0067
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.37952 kcal/mol
Standard deviation = 14.41721 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.81 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1987 SD= 0.5919 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1952 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1948 kcal/mol
Solute-solvent energy contributions: 0.15952E+01 (1/r**12) -0.17872E+01 (1/r**6) -0.66946E-02 (1/r) kcal/mol
Pressure= 0.619003E+03 atm Virial sum= 0.106899E+03 kcal/mol/A Solute virial sum= -0.126700E-11 kcal/mol/A
Virial sum components= 0.406640E+02 0.297557E+02 0.364797E+02
Solute virial sum components: -0.590135E-12 -0.427804E-12 -0.249061E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.94524E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11199E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 2900000 is 0.201192E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.761786 -10.723090 -0.026778 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 18282
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.657 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.30020 0.36500 0.32869
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006055 A ; 0.26537 degrees
The total displacement of the solvent system= 60.636696 A
The average solvent displacement square= 33.732193 A**2
The average total solvent displacement= 5.159639 A SD= 2.666518 A
The minimum and maximum total solvent displacements= 0.378414 13.388328 A
Average translational correlation between successive solvent moves= -0.12658
The acceptance-rate * average displacement**2= 0.000012 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003032 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11584E-04 0.10216E-04 0.66220E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12539E-04 0.10510E-04 0.64124E-05
Number of crossing to neighboring cells in the current run:
0 59182 58455 57819 218 262 57599 292 261 58060
207 169 170 0 0 162 0 0 57991 188
168 168 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99520 0.99053 ( -57.02 56.75 deg)
Average solvent orientational correlation between start and end= 0.12076 +/- 0.59048 ( 6.92 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3096E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5572E+00 0.5595E+00 0.5400E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8836E+05 kcal/mol
The oldest position is 2003 configurations old for solvent 1 probability of getting stuck= 0.546E-01
N=3000000 E=-.1038982E+04 <E>= -1060.37 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.20 a=0.33 m= 28 MOV R
E0,E1= 0.000000E+00 0.164625E+01 <E0>,<E1>= 0.0000000E+00 0.1114557E+02 <Us(12,6,1)>= 1.5918 -1.7863 -0.0081
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.37143 kcal/mol
Standard deviation = 14.36373 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.73 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2026 SD= 0.5923 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1992 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1989 kcal/mol
Solute-solvent energy contributions: 0.15918E+01 (1/r**12) -0.17863E+01 (1/r**6) -0.81155E-02 (1/r) kcal/mol
Pressure= 0.606646E+03 atm Virial sum= 0.108631E+03 kcal/mol/A Solute virial sum= -0.192832E-12 kcal/mol/A
Virial sum components= 0.409487E+02 0.307614E+02 0.369205E+02
Solute virial sum components: -0.447662E-13 -0.144701E-12 -0.336502E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.83205E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11146E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3000000 is 0.198399E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.734140 -10.717688 -0.032462 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 18928
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.657 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.29974 0.36672 0.32882
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005960 A ; 0.25841 degrees
The total displacement of the solvent system= 61.480980 A
The average solvent displacement square= 34.678082 A**2
The average total solvent displacement= 5.276875 A SD= 2.613939 A
The minimum and maximum total solvent displacements= 1.101237 13.439809 A
Average translational correlation between successive solvent moves= -0.12651
The acceptance-rate * average displacement**2= 0.000012 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002985 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11045E-04 0.95942E-05 0.69057E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11594E-04 0.90979E-05 0.58274E-05
Number of crossing to neighboring cells in the current run:
0 59597 58913 58017 219 264 57786 293 264 58269
207 169 170 0 0 162 0 0 58242 188
168 168 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99529 0.98024 ( -57.03 56.16 deg)
Average solvent orientational correlation between start and end= 0.11102 +/- 0.56613 ( 6.36 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2875E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5432E+00 0.5152E+00 0.5214E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8205E+05 kcal/mol
The oldest position is 2691 configurations old for solvent 39 probability of getting stuck= 0.510E-02
N=3100000 E=-.1068917E+04 <E>= -1060.22 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.20 a=0.33 m= 34 MOV A
E0,E1= 0.000000E+00 0.360514E+01 <E0>,<E1>= 0.0000000E+00 0.1113766E+02 <Us(12,6,1)>= 1.5929 -1.7895 -0.0080
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.22413 kcal/mol
Standard deviation = 14.30578 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.64 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2047 SD= 0.5906 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2013 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2009 kcal/mol
Solute-solvent energy contributions: 0.15929E+01 (1/r**12) -0.17895E+01 (1/r**6) -0.80140E-02 (1/r) kcal/mol
Pressure= 0.594160E+03 atm Virial sum= 0.110380E+03 kcal/mol/A Solute virial sum= -0.365801E-12 kcal/mol/A
Virial sum components= 0.408206E+02 0.314214E+02 0.381381E+02
Solute virial sum components: -0.136881E-12 -0.167937E-12 -0.609827E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.71515E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11138E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3100000 is 0.197375E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.742953 -10.737144 -0.032056 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 19583
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.658 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.30061 0.36708 0.32893
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005767 A ; 0.24942 degrees
The total displacement of the solvent system= 61.782253 A
The average solvent displacement square= 35.018776 A**2
The average total solvent displacement= 5.298006 A SD= 2.636269 A
The minimum and maximum total solvent displacements= 0.581619 13.549603 A
Average translational correlation between successive solvent moves= -0.12631
The acceptance-rate * average displacement**2= 0.000011 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002890 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10682E-04 0.92075E-05 0.52547E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11072E-04 0.85554E-05 0.42520E-05
Number of crossing to neighboring cells in the current run:
0 59883 59293 58329 219 264 58147 294 266 58540
207 169 170 0 0 162 0 0 58552 188
168 168 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96956 0.99129 ( -55.55 56.80 deg)
Average solvent orientational correlation between start and end= 0.09384 +/- 0.56511 ( 5.38 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2773E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4859E+00 0.4763E+00 0.4976E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7912E+05 kcal/mol
The oldest position is 1862 configurations old for solvent 8 probability of getting stuck= 0.797E-01
N=3200000 E=-.1026041E+04 <E>= -1060.23 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.21 a=0.33 m= 99 MOV A
E0,E1= 0.000000E+00 0.711592E+01 <E0>,<E1>= 0.0000000E+00 0.1100405E+02 <Us(12,6,1)>= 1.5839 -1.7881 -0.0083
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.23019 kcal/mol
Standard deviation = 14.19431 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.48 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2125 SD= 0.5860 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2092 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2089 kcal/mol
Solute-solvent energy contributions: 0.15839E+01 (1/r**12) -0.17881E+01 (1/r**6) -0.82511E-02 (1/r) kcal/mol
Pressure= 0.595821E+03 atm Virial sum= 0.110147E+03 kcal/mol/A Solute virial sum= -0.533390E-12 kcal/mol/A
Virial sum components= 0.403292E+02 0.315838E+02 0.382342E+02
Solute virial sum components: -0.180048E-12 0.105924E-13 -0.363934E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.42561E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11004E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3200000 is 0.190923E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.671106 -10.728868 -0.033004 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 20199
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.647 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.30125 0.36614 0.32890
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005502 A ; 0.24185 degrees
The total displacement of the solvent system= 62.909245 A
The average solvent displacement square= 36.308010 A**2
The average total solvent displacement= 5.357240 A SD= 2.758258 A
The minimum and maximum total solvent displacements= 0.579167 13.932714 A
Average translational correlation between successive solvent moves= -0.12644
The acceptance-rate * average displacement**2= 0.000010 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002757 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10782E-04 0.84168E-05 0.56437E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10695E-04 0.75060E-05 0.36901E-05
Number of crossing to neighboring cells in the current run:
0 60139 59485 58696 219 264 58462 295 267 58886
207 169 170 0 0 162 0 0 58881 188
168 168 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98678 0.99414 ( -56.54 56.96 deg)
Average solvent orientational correlation between start and end= 0.06526 +/- 0.59508 ( 3.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2697E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4955E+00 0.4693E+00 0.4903E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7696E+05 kcal/mol
The oldest position is 1734 configurations old for solvent 25 probability of getting stuck= 0.169E+00
N=3300000 E=-.1068894E+04 <E>= -1060.06 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.21 a=0.33 m= 23 MOV R
E0,E1= 0.000000E+00 0.222038E+02 <E0>,<E1>= 0.0000000E+00 0.1104493E+02 <Us(12,6,1)>= 1.5890 -1.7938 -0.0073
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.06269 kcal/mol
Standard deviation = 14.32772 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.67 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2121 SD= 0.5845 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2089 SD= 0.58 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2085 kcal/mol
Solute-solvent energy contributions: 0.15890E+01 (1/r**12) -0.17938E+01 (1/r**6) -0.73171E-02 (1/r) kcal/mol
Pressure= 0.599295E+03 atm Virial sum= 0.109661E+03 kcal/mol/A Solute virial sum= -0.160994E-11 kcal/mol/A
Virial sum components= 0.404858E+02 0.312219E+02 0.379530E+02
Solute virial sum components: -0.302480E-12 -0.547005E-12 -0.760457E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49143E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11045E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3300000 is 0.192033E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.712119 -10.762526 -0.029268 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 20854
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.644 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 86 c= 4.1 0.2 -4.9 Eb= -23.669 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 86)
The smallest, largest and mean solvent acceptance rates= 0.30134 0.36476 0.32900
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005414 A ; 0.23474 degrees
The total displacement of the solvent system= 63.458038 A
The average solvent displacement square= 36.944244 A**2
The average total solvent displacement= 5.386452 A SD= 2.816093 A
The minimum and maximum total solvent displacements= 0.911195 13.841604 A
Average translational correlation between successive solvent moves= -0.12640
The acceptance-rate * average displacement**2= 0.000010 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002713 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10045E-04 0.82959E-05 0.57090E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.99654E-05 0.73133E-05 0.40112E-05
Number of crossing to neighboring cells in the current run:
0 60456 59845 59243 219 265 59111 300 267 59167
207 169 170 0 0 162 0 0 59151 188
168 168 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99130 0.99028 ( -56.80 56.74 deg)
Average solvent orientational correlation between start and end= 0.10388 +/- 0.60644 ( 5.95 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2656E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4687E+00 0.4779E+00 0.4743E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7579E+05 kcal/mol
The oldest position is 2827 configurations old for solvent 86 probability of getting stuck= 0.340E-02
N=3400000 E=-.1065383E+04 <E>= -1060.21 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.21 a=0.33 m= 92 MOV R
E0,E1= 0.000000E+00 0.252187E+01 <E0>,<E1>= 0.0000000E+00 0.1115711E+02 <Us(12,6,1)>= 1.6021 -1.8059 -0.0076
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.20994 kcal/mol
Standard deviation = 14.30380 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.64 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.2113 SD= 0.5827 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.2082 SD= 0.58 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.2079 kcal/mol
Solute-solvent energy contributions: 0.16021E+01 (1/r**12) -0.18059E+01 (1/r**6) -0.75577E-02 (1/r) kcal/mol
Pressure= 0.596272E+03 atm Virial sum= 0.110084E+03 kcal/mol/A Solute virial sum= -0.218259E-12 kcal/mol/A
Virial sum components= 0.416167E+02 0.307191E+02 0.377482E+02
Solute virial sum components: -0.122487E-12 -0.622955E-13 -0.334761E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.58880E-03
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11157E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3400000 is 0.195169E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 12.817174 -10.835256 -0.030231 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 21553
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.650 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 34)
The smallest, largest and mean solvent acceptance rates= 0.30041 0.36195 0.32910
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005240 A ; 0.22882 degrees
The total displacement of the solvent system= 64.797470 A
The average solvent displacement square= 38.520294 A**2
The average total solvent displacement= 5.492609 A SD= 2.889903 A
The minimum and maximum total solvent displacements= 0.867141 14.343572 A
Average translational correlation between successive solvent moves= -0.12636
The acceptance-rate * average displacement**2= 0.000009 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002626 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10294E-04 0.78226E-05 0.54439E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.97711E-05 0.68095E-05 0.41081E-05
Number of crossing to neighboring cells in the current run:
0 60883 60273 59763 221 265 59588 301 267 59371
207 169 170 0 0 162 0 0 59379 188
168 169 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95040 0.99700 ( -54.45 57.12 deg)
Average solvent orientational correlation between start and end= 0.08563 +/- 0.55371 ( 4.91 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2601E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4233E+00 0.4588E+00 0.4943E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7422E+05 kcal/mol
The oldest position is 2153 configurations old for solvent 92 probability of getting stuck= 0.365E-01
N=3500000 E=-.1050928E+04 <E>= -1060.21 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.20 a=0.33 m= 15 MOV R
E0,E1= 0.000000E+00 0.213822E+02 <E0>,<E1>= 0.0000000E+00 0.1153249E+02 <Us(12,6,1)>= 1.6349 -1.8242 -0.0082
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.21242 kcal/mol
Standard deviation = 14.22791 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.53 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1974 SD= 0.5951 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1944 SD= 0.59 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1940 kcal/mol
Solute-solvent energy contributions: 0.16349E+01 (1/r**12) -0.18242E+01 (1/r**6) -0.81642E-02 (1/r) kcal/mol
Pressure= 0.566431E+03 atm Virial sum= 0.114265E+03 kcal/mol/A Solute virial sum= -0.138535E-11 kcal/mol/A
Virial sum components= 0.435957E+02 0.320836E+02 0.385856E+02
Solute virial sum components: -0.840155E-12 -0.409848E-12 -0.135350E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.12006E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11532E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3500000 is 0.210156E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.079295 -10.945083 -0.032657 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22212
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.649 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 99)
The smallest, largest and mean solvent acceptance rates= 0.30059 0.35951 0.32934
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005180 A ; 0.22490 degrees
The total displacement of the solvent system= 65.746384 A
The average solvent displacement square= 39.656765 A**2
The average total solvent displacement= 5.592550 A SD= 2.894848 A
The minimum and maximum total solvent displacements= 1.051630 14.216503 A
Average translational correlation between successive solvent moves= -0.12631
The acceptance-rate * average displacement**2= 0.000009 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002597 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10338E-04 0.80194E-05 0.59145E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.96345E-05 0.69224E-05 0.49418E-05
Number of crossing to neighboring cells in the current run:
0 61153 60503 60107 223 268 59966 301 268 59557
207 169 170 0 0 166 0 0 59505 188
168 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98514 0.99467 ( -56.44 56.99 deg)
Average solvent orientational correlation between start and end= 0.07125 +/- 0.54879 ( 4.08 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2332E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4218E+00 0.4361E+00 0.4499E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6656E+05 kcal/mol
The oldest position is 1464 configurations old for solvent 64 probability of getting stuck= 0.334E+00
N=3600000 E=-.1075717E+04 <E>= -1060.35 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.18 a=0.33 m= 105 MOV A
E0,E1= 0.000000E+00 0.903820E+01 <E0>,<E1>= 0.0000000E+00 0.1201053E+02 <Us(12,6,1)>= 1.6722 -1.8388 -0.0087
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.34655 kcal/mol
Standard deviation = 14.25178 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.56 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1753 SD= 0.6194 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1723 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1718 kcal/mol
Solute-solvent energy contributions: 0.16722E+01 (1/r**12) -0.18388E+01 (1/r**6) -0.86971E-02 (1/r) kcal/mol
Pressure= 0.570836E+03 atm Virial sum= 0.113648E+03 kcal/mol/A Solute virial sum= -0.559780E-12 kcal/mol/A
Virial sum components= 0.438455E+02 0.318672E+02 0.379352E+02
Solute virial sum components: -0.145475E-12 -0.305592E-12 -0.108713E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.20466E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12011E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3600000 is 0.231025E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.377907 -11.032867 -0.034789 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22896
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.648 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 17 c= 0.4 -2.4 -4.9 Eb= -21.419 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 17)
The smallest, largest and mean solvent acceptance rates= 0.30125 0.35692 0.32930
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004895 A ; 0.21298 degrees
The total displacement of the solvent system= 66.021881 A
The average solvent displacement square= 39.989807 A**2
The average total solvent displacement= 5.625932 A SD= 2.887680 A
The minimum and maximum total solvent displacements= 0.726504 13.740282 A
Average translational correlation between successive solvent moves= -0.12635
The acceptance-rate * average displacement**2= 0.000008 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002454 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10002E-04 0.77355E-05 0.56992E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.91656E-05 0.67112E-05 0.53966E-05
Number of crossing to neighboring cells in the current run:
0 61494 60783 60453 223 268 60283 301 268 59803
207 169 170 0 0 166 0 0 59710 188
168 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.91195 0.96934 ( -52.25 55.54 deg)
Average solvent orientational correlation between start and end= 0.01877 +/- 0.56757 ( 1.08 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2419E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4386E+00 0.4217E+00 0.4221E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6902E+05 kcal/mol
The oldest position is 3482 configurations old for solvent 17 probability of getting stuck= 0.306E-03
N=3700000 E=-.1060972E+04 <E>= -1060.51 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 107 MOV R
E0,E1= 0.000000E+00 0.128427E+02 <E0>,<E1>= 0.0000000E+00 0.1222782E+02 <Us(12,6,1)>= 1.6934 -1.8536 -0.0093
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.50519 kcal/mol
Standard deviation = 14.17773 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1695 SD= 0.6177 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1666 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1661 kcal/mol
Solute-solvent energy contributions: 0.16934E+01 (1/r**12) -0.18536E+01 (1/r**6) -0.92877E-02 (1/r) kcal/mol
Pressure= 0.596806E+03 atm Virial sum= 0.110009E+03 kcal/mol/A Solute virial sum= -0.724856E-12 kcal/mol/A
Virial sum components= 0.426294E+02 0.305941E+02 0.367859E+02
Solute virial sum components: -0.573287E-13 -0.326644E-12 -0.340883E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.22577E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12228E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3700000 is 0.238809E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.546985 -11.121747 -0.037151 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23488
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.647 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 3)
The smallest, largest and mean solvent acceptance rates= 0.30041 0.35460 0.32903
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004612 A ; 0.20184 degrees
The total displacement of the solvent system= 66.502464 A
The average solvent displacement square= 40.574108 A**2
The average total solvent displacement= 5.679437 A SD= 2.884112 A
The minimum and maximum total solvent displacements= 1.067009 13.249022 A
Average translational correlation between successive solvent moves= -0.12647
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002311 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98356E-05 0.76359E-05 0.51349E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.90204E-05 0.67448E-05 0.59865E-05
Number of crossing to neighboring cells in the current run:
0 61958 61062 60784 223 268 60604 301 268 60112
208 171 170 0 0 166 0 0 60067 188
168 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99874 0.98152 ( -57.22 56.24 deg)
Average solvent orientational correlation between start and end= 0.00379 +/- 0.54849 ( 0.22 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2434E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4223E+00 0.4263E+00 0.4295E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6946E+05 kcal/mol
The oldest position is 1666 configurations old for solvent 60 probability of getting stuck= 0.168E+00
N=3800000 E=-.1052810E+04 <E>= -1060.54 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 108 MOV A
E0,E1= 0.000000E+00 0.114209E+02 <E0>,<E1>= 0.0000000E+00 0.1233875E+02 <Us(12,6,1)>= 1.7038 -1.8607 -0.0092
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.53704 kcal/mol
Standard deviation = 14.15534 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.42 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1660 SD= 0.6169 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1631 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1626 kcal/mol
Solute-solvent energy contributions: 0.17038E+01 (1/r**12) -0.18607E+01 (1/r**6) -0.91842E-02 (1/r) kcal/mol
Pressure= 0.592466E+03 atm Virial sum= 0.110617E+03 kcal/mol/A Solute virial sum= -0.594914E-12 kcal/mol/A
Virial sum components= 0.417999E+02 0.314350E+02 0.373824E+02
Solute virial sum components: -0.139494E-12 -0.258096E-12 -0.197325E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.24208E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12339E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3800000 is 0.242970E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.630363 -11.163930 -0.036737 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 24109
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.645 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 72)
The smallest, largest and mean solvent acceptance rates= 0.30146 0.35429 0.32905
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004651 A ; 0.20478 degrees
The total displacement of the solvent system= 68.988525 A
The average solvent displacement square= 43.664375 A**2
The average total solvent displacement= 5.950283 A SD= 2.873763 A
The minimum and maximum total solvent displacements= 1.895928 14.185116 A
Average translational correlation between successive solvent moves= -0.12643
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002330 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10646E-04 0.85777E-05 0.78559E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.90788E-05 0.68801E-05 0.76724E-05
Number of crossing to neighboring cells in the current run:
0 62339 61351 61168 223 268 60992 302 269 60364
210 177 170 0 0 166 0 0 60342 189
170 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97488 0.99684 ( -55.86 57.11 deg)
Average solvent orientational correlation between start and end= 0.01824 +/- 0.56781 ( 1.05 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2288E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4172E+00 0.4018E+00 0.4185E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6530E+05 kcal/mol
The oldest position is 1603 configurations old for solvent 60 probability of getting stuck= 0.240E+00
N=3900000 E=-.1074043E+04 <E>= -1060.55 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 72 MOV A
E0,E1= 0.000000E+00 0.185803E+02 <E0>,<E1>= 0.0000000E+00 0.1227105E+02 <Us(12,6,1)>= 1.6962 -1.8542 -0.0087
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.55029 kcal/mol
Standard deviation = 14.10511 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.34 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1666 SD= 0.6172 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1636 SD= 0.62 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1632 kcal/mol
Solute-solvent energy contributions: 0.16962E+01 (1/r**12) -0.18542E+01 (1/r**6) -0.86560E-02 (1/r) kcal/mol
Pressure= 0.578785E+03 atm Virial sum= 0.112534E+03 kcal/mol/A Solute virial sum= -0.896027E-12 kcal/mol/A
Virial sum components= 0.423191E+02 0.326993E+02 0.375157E+02
Solute virial sum components: -0.816775E-13 -0.776242E-12 -0.381074E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.23214E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12271E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 3900000 is 0.240987E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.569525 -11.125031 -0.034624 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 24758
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.655 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.30218 0.35275 0.32915
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004592 A ; 0.20076 degrees
The total displacement of the solvent system= 69.142166 A
The average solvent displacement square= 43.859074 A**2
The average total solvent displacement= 5.957035 A SD= 2.893580 A
The minimum and maximum total solvent displacements= 1.325028 14.669007 A
Average translational correlation between successive solvent moves= -0.12638
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002301 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10225E-04 0.82461E-05 0.74014E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.87783E-05 0.71113E-05 0.80880E-05
Number of crossing to neighboring cells in the current run:
0 62767 61703 61621 226 268 61443 302 271 60687
213 183 170 0 0 166 0 0 60727 192
172 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99401 0.99046 ( -56.95 56.75 deg)
Average solvent orientational correlation between start and end= 0.00174 +/- 0.54166 ( 0.10 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2159E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3926E+00 0.3966E+00 0.3820E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6161E+05 kcal/mol
The oldest position is 1610 configurations old for solvent 87 probability of getting stuck= 0.239E+00
N=4000000 E=-.1061931E+04 <E>= -1060.60 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 87 MOV R
E0,E1= 0.000000E+00 0.310266E+02 <E0>,<E1>= 0.0000000E+00 0.1220778E+02 <Us(12,6,1)>= 1.6875 -1.8451 -0.0078
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.59868 kcal/mol
Standard deviation = 14.03660 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1654 SD= 0.6171 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1625 SD= 0.62 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1621 kcal/mol
Solute-solvent energy contributions: 0.16875E+01 (1/r**12) -0.18451E+01 (1/r**6) -0.78304E-02 (1/r) kcal/mol
Pressure= 0.592131E+03 atm Virial sum= 0.110664E+03 kcal/mol/A Solute virial sum= -0.174228E-11 kcal/mol/A
Virial sum components= 0.416590E+02 0.323060E+02 0.366993E+02
Solute virial sum components: -0.723375E-12 -0.373177E-13 -0.981590E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.23686E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12208E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4000000 is 0.239805E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.499926 -11.070559 -0.031321 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 25372
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 8 (for solvent 18)
The smallest, largest and mean solvent acceptance rates= 0.30334 0.35290 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004406 A ; 0.19324 degrees
The total displacement of the solvent system= 69.415565 A
The average solvent displacement square= 44.206612 A**2
The average total solvent displacement= 6.009695 A SD= 2.844323 A
The minimum and maximum total solvent displacements= 1.274432 14.406211 A
Average translational correlation between successive solvent moves= -0.12630
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002208 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.99748E-05 0.82171E-05 0.73323E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.87529E-05 0.71391E-05 0.89155E-05
Number of crossing to neighboring cells in the current run:
0 63221 62056 61945 226 268 61799 302 271 60935
213 183 170 0 0 166 0 0 60945 192
172 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94424 0.99412 ( -54.10 56.96 deg)
Average solvent orientational correlation between start and end= 0.02818 +/- 0.54535 ( 1.61 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2216E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3918E+00 0.3730E+00 0.3860E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6322E+05 kcal/mol
The oldest position is 1750 configurations old for solvent 94 probability of getting stuck= 0.116E+00
N=4100000 E=-.1052056E+04 <E>= -1060.57 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.17 a=0.33 m= 39 MOV R
E0,E1= 0.000000E+00 -0.197777E+01 <E0>,<E1>= 0.0000000E+00 0.1195876E+02 <Us(12,6,1)>= 1.6653 -1.8320 -0.0074
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.56645 kcal/mol
Standard deviation = 13.96056 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.13 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1741 SD= 0.6138 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1712 SD= 0.61 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1709 kcal/mol
Solute-solvent energy contributions: 0.16653E+01 (1/r**12) -0.18320E+01 (1/r**6) -0.73730E-02 (1/r) kcal/mol
Pressure= 0.596826E+03 atm Virial sum= 0.110006E+03 kcal/mol/A Solute virial sum= 0.735264E-13 kcal/mol/A
Virial sum components= 0.410439E+02 0.323870E+02 0.365755E+02
Solute virial sum components: 0.788885E-14 0.211513E-13 0.444862E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.19980E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11959E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4100000 is 0.230061E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.322169 -10.992064 -0.029492 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 26006
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.30351 0.35354 0.32912
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004302 A ; 0.18796 degrees
The total displacement of the solvent system= 70.767265 A
The average solvent displacement square= 45.945007 A**2
The average total solvent displacement= 6.097977 A SD= 2.959677 A
The minimum and maximum total solvent displacements= 1.320881 16.132206 A
Average translational correlation between successive solvent moves= -0.12640
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002156 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10239E-04 0.86536E-05 0.96186E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.87918E-05 0.73769E-05 0.99456E-05
Number of crossing to neighboring cells in the current run:
0 63653 62487 62267 226 268 62247 302 271 61240
213 183 170 0 0 166 0 0 61193 192
172 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98990 0.99035 ( -56.72 56.74 deg)
Average solvent orientational correlation between start and end= -0.03967 +/- 0.52774 ( -2.27 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2136E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3831E+00 0.3652E+00 0.3652E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6096E+05 kcal/mol
The oldest position is 2426 configurations old for solvent 78 probability of getting stuck= 0.112E-01
N=4200000 E=-.1042943E+04 <E>= -1060.85 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.18 a=0.33 m= 86 MOV R
E0,E1= 0.000000E+00 0.164736E+02 <E0>,<E1>= 0.0000000E+00 0.1189799E+02 <Us(12,6,1)>= 1.6591 -1.8275 -0.0070
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.85163 kcal/mol
Standard deviation = 14.04245 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.25 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1754 SD= 0.6112 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1725 SD= 0.61 kcal/mol Correlation coefficient= 0.99997
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1722 kcal/mol
Solute-solvent energy contributions: 0.16591E+01 (1/r**12) -0.18275E+01 (1/r**6) -0.69676E-02 (1/r) kcal/mol
Pressure= 0.584918E+03 atm Virial sum= 0.111675E+03 kcal/mol/A Solute virial sum= -0.742457E-12 kcal/mol/A
Virial sum components= 0.411742E+02 0.327641E+02 0.377365E+02
Solute virial sum components: -0.367699E-12 -0.725151E-13 -0.302242E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.18951E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.11898E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4200000 is 0.228001E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.273028 -10.965144 -0.027870 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 26664
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.656 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 9 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.30375 0.35442 0.32911
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004210 A ; 0.18300 degrees
The total displacement of the solvent system= 71.898804 A
The average solvent displacement square= 47.426037 A**2
The average total solvent displacement= 6.190623 A SD= 3.016990 A
The minimum and maximum total solvent displacements= 0.479515 15.748674 A
Average translational correlation between successive solvent moves= -0.12631
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002110 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10363E-04 0.84105E-05 0.99895E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.86040E-05 0.75307E-05 0.10178E-04
Number of crossing to neighboring cells in the current run:
0 63955 62772 62673 226 268 62644 302 271 61477
216 188 170 0 0 166 0 0 61363 193
173 170 1 0 156 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96260 0.91185 ( -55.15 52.25 deg)
Average solvent orientational correlation between start and end= -0.05951 +/- 0.57013 ( -3.41 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2061E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3921E+00 0.3647E+00 0.3583E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5880E+05 kcal/mol
The oldest position is 1217 configurations old for solvent 58 probability of getting stuck= 0.598E+00
N=4300000 E=-.1061264E+04 <E>= -1060.88 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.16 a=0.33 m= 70 MOV R
E0,E1= 0.000000E+00 0.499807E+02 <E0>,<E1>= 0.0000000E+00 0.1225207E+02 <Us(12,6,1)>= 1.6852 -1.8356 -0.0064
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.88021 kcal/mol
Standard deviation = 13.97853 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.16 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1568 SD= 0.6255 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1540 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1537 kcal/mol
Solute-solvent energy contributions: 0.16852E+01 (1/r**12) -0.18356E+01 (1/r**6) -0.63704E-02 (1/r) kcal/mol
Pressure= 0.579164E+03 atm Virial sum= 0.112481E+03 kcal/mol/A Solute virial sum= -0.216824E-11 kcal/mol/A
Virial sum components= 0.405076E+02 0.336687E+02 0.383048E+02
Solute virial sum components: -0.133669E-11 -0.517479E-12 -0.314069E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.26700E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12252E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4300000 is 0.244204E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.481284 -11.013759 -0.025482 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 27280
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.648 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 2)
The smallest, largest and mean solvent acceptance rates= 0.30433 0.35409 0.32900
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004058 A ; 0.17795 degrees
The total displacement of the solvent system= 73.458511 A
The average solvent displacement square= 49.505993 A**2
The average total solvent displacement= 6.405862 A SD= 2.910485 A
The minimum and maximum total solvent displacements= 0.860693 15.627193 A
Average translational correlation between successive solvent moves= -0.12636
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002034 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10723E-04 0.89736E-05 0.11267E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.87599E-05 0.79023E-05 0.10896E-04
Number of crossing to neighboring cells in the current run:
0 64200 63091 63213 226 268 63179 302 271 61772
216 188 174 0 0 166 0 0 61681 193
173 173 1 0 158 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97040 0.98680 ( -55.60 56.54 deg)
Average solvent orientational correlation between start and end= 0.02014 +/- 0.55681 ( 1.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2011E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3664E+00 0.3510E+00 0.3634E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5739E+05 kcal/mol
The oldest position is 2338 configurations old for solvent 29 probability of getting stuck= 0.167E-01
N=4400000 E=-.1058578E+04 <E>= -1060.93 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.16 a=0.33 m= 89 MOV R
E0,E1= 0.000000E+00 0.132218E+01 <E0>,<E1>= 0.0000000E+00 0.1225552E+02 <Us(12,6,1)>= 1.6858 -1.8367 -0.0061
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.93349 kcal/mol
Standard deviation = 13.95784 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.13 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1569 SD= 0.6235 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1541 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1538 kcal/mol
Solute-solvent energy contributions: 0.16858E+01 (1/r**12) -0.18367E+01 (1/r**6) -0.60544E-02 (1/r) kcal/mol
Pressure= 0.574932E+03 atm Virial sum= 0.113074E+03 kcal/mol/A Solute virial sum= -0.756327E-13 kcal/mol/A
Virial sum components= 0.409229E+02 0.341119E+02 0.380392E+02
Solute virial sum components: -0.480651E-13 -0.425010E-14 -0.233175E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.26499E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12256E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4400000 is 0.244225E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.486682 -11.020214 -0.024218 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 27924
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.652 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 7 (for solvent 42)
The smallest, largest and mean solvent acceptance rates= 0.30374 0.35285 0.32892
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003981 A ; 0.17317 degrees
The total displacement of the solvent system= 74.431534 A
The average solvent displacement square= 50.826180 A**2
The average total solvent displacement= 6.485555 A SD= 2.960365 A
The minimum and maximum total solvent displacements= 1.016108 14.811757 A
Average translational correlation between successive solvent moves= -0.12636
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001995 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10806E-04 0.91645E-05 0.11534E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.89143E-05 0.83306E-05 0.11453E-04
Number of crossing to neighboring cells in the current run:
0 64491 63302 63742 226 268 63601 302 271 62006
216 188 174 0 0 166 0 0 61925 193
173 173 1 0 158 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98661 0.99989 ( -56.53 57.29 deg)
Average solvent orientational correlation between start and end= 0.05935 +/- 0.59561 ( 3.40 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1970E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3720E+00 0.3399E+00 0.3588E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5623E+05 kcal/mol
The oldest position is 947 configurations old for solvent 48 probability of getting stuck= 0.953E+00
N=4500000 E=-.1080692E+04 <E>= -1060.93 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.15 a=0.33 m= 47 MOV A
E0,E1= 0.000000E+00 0.140298E+02 <E0>,<E1>= 0.0000000E+00 0.1234260E+02 <Us(12,6,1)>= 1.6922 -1.8385 -0.0062
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.93490 kcal/mol
Standard deviation = 13.91828 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1525 SD= 0.6257 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1497 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1494 kcal/mol
Solute-solvent energy contributions: 0.16922E+01 (1/r**12) -0.18385E+01 (1/r**6) -0.62380E-02 (1/r) kcal/mol
Pressure= 0.562699E+03 atm Virial sum= 0.114788E+03 kcal/mol/A Solute virial sum= -0.526028E-12 kcal/mol/A
Virial sum components= 0.410619E+02 0.350970E+02 0.386290E+02
Solute virial sum components: -0.191529E-12 -0.307387E-12 -0.271126E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.28001E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12343E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4500000 is 0.248176E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.537894 -11.031178 -0.024952 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 28547
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.649 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 38)
The smallest, largest and mean solvent acceptance rates= 0.30297 0.35174 0.32903
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003991 A ; 0.17433 degrees
The total displacement of the solvent system= 75.000687 A
The average solvent displacement square= 51.606449 A**2
The average total solvent displacement= 6.501325 A SD= 3.056014 A
The minimum and maximum total solvent displacements= 0.924558 14.289815 A
Average translational correlation between successive solvent moves= -0.12642
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002000 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10440E-04 0.91053E-05 0.11286E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.88213E-05 0.86048E-05 0.11594E-04
Number of crossing to neighboring cells in the current run:
0 64817 63651 64297 228 272 64125 302 271 62245
216 188 178 0 0 166 0 0 62154 193
173 176 1 0 160 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99361 0.98141 ( -56.93 56.23 deg)
Average solvent orientational correlation between start and end= 0.05340 +/- 0.57158 ( 3.06 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1867E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3350E+00 0.3244E+00 0.3500E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5327E+05 kcal/mol
The oldest position is 2825 configurations old for solvent 38 probability of getting stuck= 0.340E-02
N=4600000 E=-.1036497E+04 <E>= -1060.93 Emn= -1113.4 (2817K) Emx= -1008.2 ( 392K) Us= -0.15 a=0.33 m= 98 MOV R
E0,E1= 0.000000E+00 0.117754E+02 <E0>,<E1>= 0.0000000E+00 0.1248910E+02 <Us(12,6,1)>= 1.7026 -1.8403 -0.0074
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.92936 kcal/mol
Standard deviation = 13.92759 Range= 105.189 kcal/mol
Constant volume excess heat capacity= 10.09 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1452 SD= 0.6268 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1424 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1421 kcal/mol
Solute-solvent energy contributions: 0.17026E+01 (1/r**12) -0.18403E+01 (1/r**6) -0.74497E-02 (1/r) kcal/mol
Pressure= 0.568161E+03 atm Virial sum= 0.114023E+03 kcal/mol/A Solute virial sum= -0.426291E-12 kcal/mol/A
Virial sum components= 0.402673E+02 0.345598E+02 0.391954E+02
Solute virial sum components: -0.117376E-13 -0.163660E-12 -0.250893E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.30219E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12489E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4600000 is 0.254899E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.620769 -11.041976 -0.029799 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 29137
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.653 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 55)
The smallest, largest and mean solvent acceptance rates= 0.30362 0.35063 0.32902
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003826 A ; 0.16704 degrees
The total displacement of the solvent system= 76.394112 A
The average solvent displacement square= 53.541836 A**2
The average total solvent displacement= 6.634207 A SD= 3.086930 A
The minimum and maximum total solvent displacements= 1.172167 14.226324 A
Average translational correlation between successive solvent moves= -0.12644
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001917 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10727E-04 0.91347E-05 0.12349E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.89997E-05 0.90697E-05 0.12111E-04
Number of crossing to neighboring cells in the current run:
0 65126 63952 64745 228 272 64587 302 271 62507
216 188 178 0 0 166 0 0 62544 193
173 176 1 0 160 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97665 0.87354 ( -55.96 50.05 deg)
Average solvent orientational correlation between start and end= 0.08668 +/- 0.51839 ( 4.97 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1906E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3344E+00 0.3348E+00 0.3429E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5439E+05 kcal/mol
The oldest position is 1311 configurations old for solvent 15 probability of getting stuck= 0.457E+00
N=4700000 E=-.1025876E+04 <E>= -1060.80 Emn= -1113.4 (2817K) Emx= -1006.8 (4696K) Us= -0.14 a=0.33 m= 107 MOV R
E0,E1= 0.000000E+00 0.137697E+02 <E0>,<E1>= 0.0000000E+00 0.1251833E+02 <Us(12,6,1)>= 1.7057 -1.8430 -0.0075
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.80121 kcal/mol
Standard deviation = 13.96966 Range= 106.620 kcal/mol
Constant volume excess heat capacity= 10.15 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1447 SD= 0.6254 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1419 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1415 kcal/mol
Solute-solvent energy contributions: 0.17057E+01 (1/r**12) -0.18430E+01 (1/r**6) -0.74664E-02 (1/r) kcal/mol
Pressure= 0.571977E+03 atm Virial sum= 0.113488E+03 kcal/mol/A Solute virial sum= -0.514401E-12 kcal/mol/A
Virial sum components= 0.400985E+02 0.341576E+02 0.392318E+02
Solute virial sum components: -0.102345E-12 -0.264650E-12 -0.147406E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.30291E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12518E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4700000 is 0.255829E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.645996 -11.057843 -0.029866 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 29785
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.660 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 77)
The smallest, largest and mean solvent acceptance rates= 0.30423 0.35234 0.32905
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003786 A ; 0.16632 degrees
The total displacement of the solvent system= 76.321785 A
The average solvent displacement square= 53.440502 A**2
The average total solvent displacement= 6.627578 A SD= 3.084754 A
The minimum and maximum total solvent displacements= 0.737151 15.363141 A
Average translational correlation between successive solvent moves= -0.12642
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001897 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10361E-04 0.87119E-05 0.11422E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.90941E-05 0.92313E-05 0.12137E-04
Number of crossing to neighboring cells in the current run:
0 65539 64416 65108 240 277 64886 305 274 62821
218 188 185 0 0 168 0 0 62835 195
175 178 1 0 164 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97041 0.99059 ( -55.60 56.76 deg)
Average solvent orientational correlation between start and end= -0.01245 +/- 0.61334 ( -0.71 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1857E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3257E+00 0.3337E+00 0.3461E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5299E+05 kcal/mol
The oldest position is 1228 configurations old for solvent 13 probability of getting stuck= 0.598E+00
N=4800000 E=-.1092220E+04 <E>= -1060.67 Emn= -1113.4 (2817K) Emx= -1006.8 (4696K) Us= -0.14 a=0.33 m= 55 MOV R
E0,E1= 0.000000E+00 0.188789E+02 <E0>,<E1>= 0.0000000E+00 0.1266814E+02 <Us(12,6,1)>= 1.7178 -1.8488 -0.0067
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.66735 kcal/mol
Standard deviation = 14.05675 Range= 106.620 kcal/mol
Constant volume excess heat capacity= 10.27 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1377 SD= 0.6289 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1349 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1345 kcal/mol
Solute-solvent energy contributions: 0.17178E+01 (1/r**12) -0.18488E+01 (1/r**6) -0.67039E-02 (1/r) kcal/mol
Pressure= 0.567894E+03 atm Virial sum= 0.114060E+03 kcal/mol/A Solute virial sum= -0.714259E-12 kcal/mol/A
Virial sum components= 0.398980E+02 0.348191E+02 0.393429E+02
Solute virial sum components: -0.355647E-12 -0.137016E-12 -0.221596E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.32474E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12668E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4800000 is 0.262302E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.742769 -11.092935 -0.026816 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 30443
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.663 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 105)
The smallest, largest and mean solvent acceptance rates= 0.30421 0.35222 0.32918
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003754 A ; 0.16422 degrees
The total displacement of the solvent system= 76.173447 A
The average solvent displacement square= 53.232971 A**2
The average total solvent displacement= 6.651013 A SD= 2.999500 A
The minimum and maximum total solvent displacements= 1.533524 13.954436 A
Average translational correlation between successive solvent moves= -0.12645
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001882 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94974E-05 0.83676E-05 0.10578E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.89762E-05 0.95377E-05 0.11777E-04
Number of crossing to neighboring cells in the current run:
0 65949 64801 65394 242 279 65251 307 278 63169
218 188 185 0 0 168 0 0 63103 195
175 180 1 0 164 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99757 0.98850 ( -57.16 56.64 deg)
Average solvent orientational correlation between start and end= -0.00247 +/- 0.59383 ( -0.14 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1818E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3170E+00 0.3302E+00 0.3252E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5188E+05 kcal/mol
The oldest position is 1835 configurations old for solvent 3 probability of getting stuck= 0.116E+00
N=4900000 E=-.1079214E+04 <E>= -1060.65 Emn= -1113.4 (2817K) Emx= -1006.8 (4696K) Us= -0.13 a=0.33 m= 30 MOV R
E0,E1= 0.000000E+00 0.633063E+01 <E0>,<E1>= 0.0000000E+00 0.1292187E+02 <Us(12,6,1)>= 1.7373 -1.8562 -0.0063
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.64704 kcal/mol
Standard deviation = 14.00293 Range= 106.620 kcal/mol
Constant volume excess heat capacity= 10.19 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1252 SD= 0.6357 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1224 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1220 kcal/mol
Solute-solvent energy contributions: 0.17373E+01 (1/r**12) -0.18562E+01 (1/r**6) -0.62756E-02 (1/r) kcal/mol
Pressure= 0.571079E+03 atm Virial sum= 0.113614E+03 kcal/mol/A Solute virial sum= -0.231961E-12 kcal/mol/A
Virial sum components= 0.400012E+02 0.345099E+02 0.391027E+02
Solute virial sum components: -0.979333E-13 -0.140682E-12 0.665437E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.37000E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12922E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 4900000 is 0.273607E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.898111 -11.136937 -0.025102 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 31111
Number of full round-off error eliminations= 5
Number of geometry improvement trys= 5 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.30398 0.35342 0.32922
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003632 A ; 0.15929 degrees
The total displacement of the solvent system= 78.902664 A
The average solvent displacement square= 57.115879 A**2
The average total solvent displacement= 6.897325 A SD= 3.089140 A
The minimum and maximum total solvent displacements= 0.881158 14.902313 A
Average translational correlation between successive solvent moves= -0.12654
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001820 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10386E-04 0.95860E-05 0.12607E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.91541E-05 0.97952E-05 0.12131E-04
Number of crossing to neighboring cells in the current run:
0 66262 65103 65800 243 279 65636 307 278 63667
218 188 189 0 0 170 0 0 63648 195
175 185 1 0 166 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99861 0.99026 ( -57.22 56.74 deg)
Average solvent orientational correlation between start and end= 0.04336 +/- 0.56228 ( 2.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1793E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3218E+00 0.3134E+00 0.3017E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5117E+05 kcal/mol
The oldest position is 1862 configurations old for solvent 77 probability of getting stuck= 0.791E-01
N=5000000 E=-.1047126E+04 <E>= -1060.77 Emn= -1113.4 (2817K) Emx= -1006.8 (4696K) Us= -0.12 a=0.33 m= 108 MOV R
E0,E1= 0.000000E+00 0.669447E+01 <E0>,<E1>= 0.0000000E+00 0.1293706E+02 <Us(12,6,1)>= 1.7379 -1.8558 -0.0059
........................................ Programmed self test at Nmc= 5000000 .......................................
Full self test passed (is= 109 Nmc= 5000000) Edev= 0.371E-01
........................................................................................................................
Accumulators are refreshed at Nmc= 5000000 Energy changes: total= 0.370E-01 solute-solvent= 0.000E+00 solvent-solvent= 0.370E-01
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.77332 kcal/mol
Standard deviation = 14.03017 Range= 106.620 kcal/mol
Constant volume excess heat capacity= 10.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1237 SD= 0.6343 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1209 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1206 kcal/mol
Solute-solvent energy contributions: 0.17379E+01 (1/r**12) -0.18558E+01 (1/r**6) -0.59103E-02 (1/r) kcal/mol
Pressure= 0.576675E+03 atm Virial sum= 0.112830E+03 kcal/mol/A Solute virial sum= -0.203267E-12 kcal/mol/A
Virial sum components= 0.400986E+02 0.339645E+02 0.387666E+02
Solute virial sum components: -0.400300E-13 -0.203008E-12 0.397707E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.37207E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12937E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5000000 is 0.274520E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.903366 -11.134521 -0.023641 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 31731
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 86)
The smallest, largest and mean solvent acceptance rates= 0.30460 0.35235 0.32905
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003440 A ; 0.14943 degrees
The total displacement of the solvent system= 78.626213 A
The average solvent displacement square= 56.716339 A**2
The average total solvent displacement= 6.870433 A SD= 3.084395 A
The minimum and maximum total solvent displacements= 0.868880 15.127782 A
Average translational correlation between successive solvent moves= -0.12657
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001724 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.99633E-05 0.89216E-05 0.11373E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.92406E-05 0.10183E-04 0.12037E-04
Number of crossing to neighboring cells in the current run:
0 66544 65323 66082 246 281 65923 315 279 63919
218 188 189 0 0 170 0 0 63909 195
175 185 1 0 166 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99539 0.99537 ( -57.03 57.03 deg)
Average solvent orientational correlation between start and end= 0.02889 +/- 0.58289 ( 1.66 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1762E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3321E+00 0.2992E+00 0.3107E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5028E+05 kcal/mol
The oldest position is 1630 configurations old for solvent 86 probability of getting stuck= 0.240E+00
N=5100000 E=-.1040163E+04 <E>= -1060.76 Emn= -1113.4 (2817K) Emx= -1006.8 (4696K) Us= -0.13 a=0.33 m= 48 MOV R
E0,E1= 0.000000E+00 0.157088E+01 <E0>,<E1>= 0.0000000E+00 0.1277355E+02 <Us(12,6,1)>= 1.7225 -1.8452 -0.0061
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.76115 kcal/mol
Standard deviation = 13.96587 Range= 106.620 kcal/mol
Constant volume excess heat capacity= 10.14 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1288 SD= 0.6313 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1260 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1256 kcal/mol
Solute-solvent energy contributions: 0.17225E+01 (1/r**12) -0.18452E+01 (1/r**6) -0.60552E-02 (1/r) kcal/mol
Pressure= 0.588249E+03 atm Virial sum= 0.111208E+03 kcal/mol/A Solute virial sum= -0.476241E-13 kcal/mol/A
Virial sum components= 0.398467E+02 0.332058E+02 0.381557E+02
Solute virial sum components: 0.193822E-13 -0.311159E-13 -0.358903E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.35255E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12774E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5100000 is 0.268425E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.779719 -11.071247 -0.024221 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 32328
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.670 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 100)
The smallest, largest and mean solvent acceptance rates= 0.30404 0.35243 0.32898
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003416 A ; 0.14975 degrees
The total displacement of the solvent system= 78.814644 A
The average solvent displacement square= 56.988514 A**2
The average total solvent displacement= 6.896877 A SD= 3.069463 A
The minimum and maximum total solvent displacements= 0.546204 15.553934 A
Average translational correlation between successive solvent moves= -0.12668
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001711 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.93431E-05 0.86832E-05 0.10864E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.92442E-05 0.10186E-04 0.11777E-04
Number of crossing to neighboring cells in the current run:
0 66860 65696 66390 246 281 66255 316 279 64097
218 188 189 0 0 170 0 0 64176 195
175 185 1 0 166 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95376 0.98952 ( -54.65 56.70 deg)
Average solvent orientational correlation between start and end= 0.08575 +/- 0.59395 ( 4.91 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1758E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3129E+00 0.3032E+00 0.2994E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5016E+05 kcal/mol
The oldest position is 2432 configurations old for solvent 100 probability of getting stuck= 0.112E-01
N=5200000 E=-.1045101E+04 <E>= -1060.31 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 7 MOV R
E0,E1= 0.000000E+00 0.626990E+00 <E0>,<E1>= 0.0000000E+00 0.1254665E+02 <Us(12,6,1)>= 1.7043 -1.8370 -0.0065
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.30784 kcal/mol
Standard deviation = 14.35854 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1392 SD= 0.6301 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1364 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1361 kcal/mol
Solute-solvent energy contributions: 0.17043E+01 (1/r**12) -0.18370E+01 (1/r**6) -0.64665E-02 (1/r) kcal/mol
Pressure= 0.586718E+03 atm Virial sum= 0.111423E+03 kcal/mol/A Solute virial sum= -0.193873E-13 kcal/mol/A
Virial sum components= 0.400301E+02 0.328025E+02 0.385900E+02
Solute virial sum components: 0.149546E-13 -0.299817E-13 -0.436011E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.31337E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12547E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5200000 is 0.258643E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.634169 -11.021868 -0.025866 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 33000
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.673 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 47)
The smallest, largest and mean solvent acceptance rates= 0.30519 0.35379 0.32913
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003489 A ; 0.15338 degrees
The total displacement of the solvent system= 80.467087 A
The average solvent displacement square= 59.403236 A**2
The average total solvent displacement= 7.031256 A SD= 3.156687 A
The minimum and maximum total solvent displacements= 1.090228 16.973648 A
Average translational correlation between successive solvent moves= -0.12659
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001748 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97661E-05 0.96792E-05 0.11616E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93522E-05 0.10637E-04 0.11861E-04
Number of crossing to neighboring cells in the current run:
0 67187 66024 66722 247 281 66585 316 281 64348
219 188 189 0 0 171 0 0 64386 195
175 185 1 0 167 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99205 0.99783 ( -56.84 57.17 deg)
Average solvent orientational correlation between start and end= 0.07995 +/- 0.58940 ( 4.58 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1609E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2875E+00 0.3019E+00 0.2796E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4593E+05 kcal/mol
The oldest position is 1678 configurations old for solvent 10 probability of getting stuck= 0.168E+00
N=5300000 E=-.1061472E+04 <E>= -1060.36 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 69 MOV R
E0,E1= 0.000000E+00 0.142823E+02 <E0>,<E1>= 0.0000000E+00 0.1255044E+02 <Us(12,6,1)>= 1.7034 -1.8345 -0.0071
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.36068 kcal/mol
Standard deviation = 14.34392 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.70 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1382 SD= 0.6287 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1354 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1352 kcal/mol
Solute-solvent energy contributions: 0.17034E+01 (1/r**12) -0.18345E+01 (1/r**6) -0.70599E-02 (1/r) kcal/mol
Pressure= 0.601310E+03 atm Virial sum= 0.109378E+03 kcal/mol/A Solute virial sum= -0.412020E-12 kcal/mol/A
Virial sum components= 0.395569E+02 0.317578E+02 0.380635E+02
Solute virial sum components: -0.177921E-12 -0.107875E-12 -0.126224E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.31377E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12550E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5300000 is 0.259205E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.627446 -11.007154 -0.028239 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 33591
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.682 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 14)
The smallest, largest and mean solvent acceptance rates= 0.30435 0.35448 0.32894
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003225 A ; 0.13964 degrees
The total displacement of the solvent system= 80.939644 A
The average solvent displacement square= 60.102993 A**2
The average total solvent displacement= 7.062604 A SD= 3.197283 A
The minimum and maximum total solvent displacements= 1.223799 17.231167 A
Average translational correlation between successive solvent moves= -0.12662
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001616 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.96892E-05 0.95799E-05 0.11831E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.94336E-05 0.10679E-04 0.11859E-04
Number of crossing to neighboring cells in the current run:
0 67591 66494 67095 250 285 67165 318 281 64572
219 188 189 0 0 172 0 0 64714 195
175 185 1 0 172 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99647 0.99582 ( -57.09 57.06 deg)
Average solvent orientational correlation between start and end= 0.07743 +/- 0.57430 ( 4.44 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1708E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3043E+00 0.2877E+00 0.2868E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4873E+05 kcal/mol
The oldest position is 1580 configurations old for solvent 51 probability of getting stuck= 0.240E+00
N=5400000 E=-.1052187E+04 <E>= -1060.32 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 30 MOV R
E0,E1= 0.000000E+00 0.349042E+01 <E0>,<E1>= 0.0000000E+00 0.1250288E+02 <Us(12,6,1)>= 1.6987 -1.8308 -0.0077
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.31811 kcal/mol
Standard deviation = 14.30556 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.64 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1397 SD= 0.6261 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1370 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1367 kcal/mol
Solute-solvent energy contributions: 0.16987E+01 (1/r**12) -0.18308E+01 (1/r**6) -0.76711E-02 (1/r) kcal/mol
Pressure= 0.608627E+03 atm Virial sum= 0.108353E+03 kcal/mol/A Solute virial sum= -0.838527E-13 kcal/mol/A
Virial sum components= 0.388076E+02 0.317734E+02 0.377721E+02
Solute virial sum components: -0.216623E-13 0.115783E-13 -0.737687E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.30915E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12503E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5400000 is 0.257457E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.589851 -10.984600 -0.030684 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34219
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.691 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 42 c= -4.0 -3.3 3.4 Eb= -24.608 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 42)
The smallest, largest and mean solvent acceptance rates= 0.30423 0.35472 0.32897
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003278 A ; 0.14351 degrees
The total displacement of the solvent system= 82.376602 A
The average solvent displacement square= 62.256004 A**2
The average total solvent displacement= 7.155628 A SD= 3.324604 A
The minimum and maximum total solvent displacements= 1.177264 18.115618 A
Average translational correlation between successive solvent moves= -0.12670
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001642 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10053E-04 0.10215E-04 0.12370E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.95936E-05 0.11071E-04 0.11944E-04
Number of crossing to neighboring cells in the current run:
0 68028 66870 67311 250 285 67371 318 281 64947
219 188 192 0 0 174 0 0 65179 195
175 192 1 0 176 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99324 0.97844 ( -56.91 56.06 deg)
Average solvent orientational correlation between start and end= 0.05029 +/- 0.55672 ( 2.88 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1666E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3004E+00 0.2795E+00 0.2852E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4755E+05 kcal/mol
The oldest position is 2100 configurations old for solvent 42 probability of getting stuck= 0.367E-01
N=5500000 E=-.1078226E+04 <E>= -1060.22 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.15 a=0.33 m= 84 MOV A
E0,E1= 0.000000E+00 0.272552E+01 <E0>,<E1>= 0.0000000E+00 0.1234609E+02 <Us(12,6,1)>= 1.6859 -1.8243 -0.0084
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.22063 kcal/mol
Standard deviation = 14.27085 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.59 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1468 SD= 0.6236 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1440 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1437 kcal/mol
Solute-solvent energy contributions: 0.16859E+01 (1/r**12) -0.18243E+01 (1/r**6) -0.83621E-02 (1/r) kcal/mol
Pressure= 0.596640E+03 atm Virial sum= 0.110032E+03 kcal/mol/A Solute virial sum= -0.656791E-13 kcal/mol/A
Virial sum components= 0.392133E+02 0.322727E+02 0.385465E+02
Solute virial sum components: 0.136721E-13 -0.255037E-13 -0.538475E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.28337E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12346E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5500000 is 0.250771E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.486991 -10.945834 -0.033448 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34863
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.704 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 26)
The smallest, largest and mean solvent acceptance rates= 0.30462 0.35459 0.32910
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003281 A ; 0.14376 degrees
The total displacement of the solvent system= 83.390305 A
The average solvent displacement square= 63.797642 A**2
The average total solvent displacement= 7.230649 A SD= 3.393429 A
The minimum and maximum total solvent displacements= 1.458034 17.903631 A
Average translational correlation between successive solvent moves= -0.12668
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001644 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10198E-04 0.10401E-04 0.12902E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.97214E-05 0.11178E-04 0.12009E-04
Number of crossing to neighboring cells in the current run:
0 68503 67423 67708 250 285 67666 318 281 65370
223 193 193 0 0 174 0 0 65457 195
175 192 1 0 178 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95635 0.99974 ( -54.80 57.28 deg)
Average solvent orientational correlation between start and end= 0.00159 +/- 0.53344 ( 0.09 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1530E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2888E+00 0.2592E+00 0.2790E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4367E+05 kcal/mol
The oldest position is 2033 configurations old for solvent 32 probability of getting stuck= 0.540E-01
N=5600000 E=-.1083330E+04 <E>= -1060.50 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 86 MOV A
E0,E1= 0.000000E+00 0.238052E+02 <E0>,<E1>= 0.0000000E+00 0.1242674E+02 <Us(12,6,1)>= 1.6905 -1.8235 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.49988 kcal/mol
Standard deviation = 14.36890 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.73 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1415 SD= 0.6245 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1387 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1384 kcal/mol
Solute-solvent energy contributions: 0.16905E+01 (1/r**12) -0.18235E+01 (1/r**6) -0.85119E-02 (1/r) kcal/mol
Pressure= 0.605681E+03 atm Virial sum= 0.108766E+03 kcal/mol/A Solute virial sum= -0.603809E-12 kcal/mol/A
Virial sum components= 0.387558E+02 0.325927E+02 0.374173E+02
Solute virial sum components: -0.199278E-12 -0.412121E-12 0.759028E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.30094E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12427E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5600000 is 0.254940E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.524297 -10.940852 -0.034048 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 35497
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.707 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 93)
The smallest, largest and mean solvent acceptance rates= 0.30411 0.35503 0.32901
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003092 A ; 0.13556 degrees
The total displacement of the solvent system= 82.609215 A
The average solvent displacement square= 62.608089 A**2
The average total solvent displacement= 7.157601 A SD= 3.372956 A
The minimum and maximum total solvent displacements= 1.291726 19.463594 A
Average translational correlation between successive solvent moves= -0.12670
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001549 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.96164E-05 0.10417E-04 0.10524E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.97473E-05 0.11372E-04 0.11570E-04
Number of crossing to neighboring cells in the current run:
0 68681 67645 68001 250 288 67956 318 285 65763
223 193 197 0 0 178 0 0 65772 195
175 193 1 0 179 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99850 0.97040 ( -57.21 55.60 deg)
Average solvent orientational correlation between start and end= -0.04281 +/- 0.51786 ( -2.45 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1628E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2880E+00 0.2946E+00 0.2760E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4645E+05 kcal/mol
The oldest position is 2051 configurations old for solvent 31 probability of getting stuck= 0.541E-01
N=5700000 E=-.1051152E+04 <E>= -1060.58 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.13 a=0.33 m= 79 MOV R
E0,E1= 0.000000E+00 0.187536E+02 <E0>,<E1>= 0.0000000E+00 0.1256453E+02 <Us(12,6,1)>= 1.7003 -1.8255 -0.0089
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.58427 kcal/mol
Standard deviation = 14.42860 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.82 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1342 SD= 0.6294 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1314 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1311 kcal/mol
Solute-solvent energy contributions: 0.17003E+01 (1/r**12) -0.18255E+01 (1/r**6) -0.89440E-02 (1/r) kcal/mol
Pressure= 0.616880E+03 atm Virial sum= 0.107197E+03 kcal/mol/A Solute virial sum= -0.475210E-12 kcal/mol/A
Virial sum components= 0.383231E+02 0.323769E+02 0.364968E+02
Solute virial sum components: -0.286762E-12 -0.174939E-12 -0.135087E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.33171E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12565E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5700000 is 0.261335E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.602210 -10.953083 -0.035776 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 36098
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.714 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 76)
The smallest, largest and mean solvent acceptance rates= 0.30316 0.35544 0.32889
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003029 A ; 0.13253 degrees
The total displacement of the solvent system= 84.431412 A
The average solvent displacement square= 65.400581 A**2
The average total solvent displacement= 7.301116 A SD= 3.477684 A
The minimum and maximum total solvent displacements= 0.876695 20.270422 A
Average translational correlation between successive solvent moves= -0.12675
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001517 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10009E-04 0.11021E-04 0.11440E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.98853E-05 0.11410E-04 0.11619E-04
Number of crossing to neighboring cells in the current run:
0 68820 67875 68372 250 288 68278 318 285 66375
223 193 197 0 0 178 0 0 66171 196
175 193 1 0 179 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93117 0.98140 ( -53.35 56.23 deg)
Average solvent orientational correlation between start and end= 0.00440 +/- 0.51239 ( 0.25 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1598E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2863E+00 0.2843E+00 0.2662E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4559E+05 kcal/mol
The oldest position is 2285 configurations old for solvent 102 probability of getting stuck= 0.248E-01
N=5800000 E=-.1063000E+04 <E>= -1060.55 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.12 a=0.33 m= 88 MOV R
E0,E1= 0.000000E+00 0.295831E+02 <E0>,<E1>= 0.0000000E+00 0.1279825E+02 <Us(12,6,1)>= 1.7160 -1.8280 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.54898 kcal/mol
Standard deviation = 14.39805 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.78 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1205 SD= 0.6400 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1177 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1174 kcal/mol
Solute-solvent energy contributions: 0.17160E+01 (1/r**12) -0.18280E+01 (1/r**6) -0.84778E-02 (1/r) kcal/mol
Pressure= 0.627250E+03 atm Virial sum= 0.105744E+03 kcal/mol/A Solute virial sum= -0.663555E-12 kcal/mol/A
Virial sum components= 0.377828E+02 0.319804E+02 0.359807E+02
Solute virial sum components: -0.481096E-12 -0.633575E-13 -0.119101E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38741E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12798E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5800000 is 0.272619E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.728040 -10.967936 -0.033911 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 36711
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.711 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 27)
The smallest, largest and mean solvent acceptance rates= 0.30375 0.35522 0.32883
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003017 A ; 0.13187 degrees
The total displacement of the solvent system= 85.511024 A
The average solvent displacement square= 67.083817 A**2
The average total solvent displacement= 7.429921 A SD= 3.446750 A
The minimum and maximum total solvent displacements= 0.763213 19.269060 A
Average translational correlation between successive solvent moves= -0.12679
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001510 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10184E-04 0.11501E-04 0.12224E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.99887E-05 0.11590E-04 0.11832E-04
Number of crossing to neighboring cells in the current run:
0 69177 68285 68628 253 288 68483 318 286 66584
223 193 197 0 0 178 0 0 66365 196
175 193 1 0 179 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95351 0.98545 ( -54.63 56.46 deg)
Average solvent orientational correlation between start and end= -0.04057 +/- 0.55546 ( -2.32 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1555E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2783E+00 0.2677E+00 0.2699E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4439E+05 kcal/mol
The oldest position is 2115 configurations old for solvent 32 probability of getting stuck= 0.368E-01
N=5900000 E=-.1065935E+04 <E>= -1060.61 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 98 MOV A
E0,E1= 0.000000E+00 0.947454E+01 <E0>,<E1>= 0.0000000E+00 0.1293048E+02 <Us(12,6,1)>= 1.7226 -1.8246 -0.0084
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.60816 kcal/mol
Standard deviation = 14.36245 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.73 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1104 SD= 0.6446 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1077 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1074 kcal/mol
Solute-solvent energy contributions: 0.17226E+01 (1/r**12) -0.18246E+01 (1/r**6) -0.83825E-02 (1/r) kcal/mol
Pressure= 0.648751E+03 atm Virial sum= 0.102732E+03 kcal/mol/A Solute virial sum= -0.214620E-12 kcal/mol/A
Virial sum components= 0.364205E+02 0.313448E+02 0.349662E+02
Solute virial sum components: -0.123924E-12 0.175035E-13 -0.108199E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.42766E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12930E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 5900000 is 0.279922E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.780518 -10.947765 -0.033530 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 37289
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.711 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 47 c= -5.5 -2.0 -0.3 Eb= -19.095 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 47)
The smallest, largest and mean solvent acceptance rates= 0.30449 0.35452 0.32866
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002894 A ; 0.12637 degrees
The total displacement of the solvent system= 86.407433 A
The average solvent displacement square= 68.497658 A**2
The average total solvent displacement= 7.495346 A SD= 3.509622 A
The minimum and maximum total solvent displacements= 1.894464 18.972664 A
Average translational correlation between successive solvent moves= -0.12687
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001449 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10283E-04 0.11588E-04 0.12785E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10092E-04 0.11654E-04 0.11925E-04
Number of crossing to neighboring cells in the current run:
0 69262 68356 69018 254 288 68820 318 286 66884
223 193 197 0 0 178 0 0 66688 196
175 193 1 0 179 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99954 0.98663 ( -57.27 56.53 deg)
Average solvent orientational correlation between start and end= -0.02914 +/- 0.52123 ( -1.67 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1579E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2763E+00 0.2605E+00 0.2780E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4506E+05 kcal/mol
The oldest position is 2779 configurations old for solvent 47 probability of getting stuck= 0.345E-02
N=6000000 E=-.1066234E+04 <E>= -1060.52 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 16 MOV R
E0,E1= 0.000000E+00 0.148158E+01 <E0>,<E1>= 0.0000000E+00 0.1285532E+02 <Us(12,6,1)>= 1.7156 -1.8200 -0.0088
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.51993 kcal/mol
Standard deviation = 14.30879 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.65 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1131 SD= 0.6421 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1104 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1101 kcal/mol
Solute-solvent energy contributions: 0.17156E+01 (1/r**12) -0.18200E+01 (1/r**6) -0.88036E-02 (1/r) kcal/mol
Pressure= 0.653248E+03 atm Virial sum= 0.102101E+03 kcal/mol/A Solute virial sum= -0.569398E-13 kcal/mol/A
Virial sum components= 0.358760E+02 0.315965E+02 0.346290E+02
Solute virial sum components: -0.741003E-13 0.129866E-13 0.417381E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.41646E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12855E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6000000 is 0.277011E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.725166 -10.919844 -0.035214 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 37919
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.707 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 47)
The smallest, largest and mean solvent acceptance rates= 0.30579 0.35482 0.32864
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002929 A ; 0.12794 degrees
The total displacement of the solvent system= 86.706505 A
The average solvent displacement square= 68.972641 A**2
The average total solvent displacement= 7.577444 A SD= 3.399262 A
The minimum and maximum total solvent displacements= 1.305344 19.221794 A
Average translational correlation between successive solvent moves= -0.12682
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001466 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10300E-04 0.11432E-04 0.12383E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10237E-04 0.11741E-04 0.11920E-04
Number of crossing to neighboring cells in the current run:
0 69414 68519 69164 254 292 68962 319 286 67223
224 194 197 0 0 178 0 0 67123 201
177 193 1 0 180 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99153 0.99209 ( -56.81 56.84 deg)
Average solvent orientational correlation between start and end= -0.03263 +/- 0.55439 ( -1.87 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1458E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2598E+00 0.2507E+00 0.2628E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4162E+05 kcal/mol
The oldest position is 2056 configurations old for solvent 55 probability of getting stuck= 0.546E-01
N=6100000 E=-.1053469E+04 <E>= -1060.34 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.12 a=0.33 m= 94 MOV R
E0,E1= 0.000000E+00 0.592207E+01 <E0>,<E1>= 0.0000000E+00 0.1280904E+02 <Us(12,6,1)>= 1.7134 -1.8209 -0.0093
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.33799 kcal/mol
Standard deviation = 14.35204 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.71 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1169 SD= 0.6389 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1142 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1139 kcal/mol
Solute-solvent energy contributions: 0.17134E+01 (1/r**12) -0.18209E+01 (1/r**6) -0.93355E-02 (1/r) kcal/mol
Pressure= 0.646093E+03 atm Virial sum= 0.103104E+03 kcal/mol/A Solute virial sum= -0.136363E-12 kcal/mol/A
Virial sum components= 0.354930E+02 0.323791E+02 0.352316E+02
Solute virial sum components: -0.271863E-13 -0.124127E-12 0.149497E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.40276E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12809E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6100000 is 0.274398E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.706928 -10.925602 -0.037342 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 38596
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.696 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 56)
The smallest, largest and mean solvent acceptance rates= 0.30596 0.35535 0.32872
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002941 A ; 0.12851 degrees
The total displacement of the solvent system= 88.500397 A
The average solvent displacement square= 71.856148 A**2
The average total solvent displacement= 7.728676 A SD= 3.481912 A
The minimum and maximum total solvent displacements= 2.597314 20.007633 A
Average translational correlation between successive solvent moves= -0.12676
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001472 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10752E-04 0.11993E-04 0.12956E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10361E-04 0.11846E-04 0.12000E-04
Number of crossing to neighboring cells in the current run:
0 69555 68634 69419 254 292 69186 319 286 67752
224 194 198 0 0 180 0 0 67710 201
177 196 1 0 180 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98843 0.96245 ( -56.63 55.14 deg)
Average solvent orientational correlation between start and end= 0.03715 +/- 0.51264 ( 2.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1376E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2514E+00 0.2529E+00 0.2506E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3927E+05 kcal/mol
The oldest position is 1256 configurations old for solvent 53 probability of getting stuck= 0.600E+00
N=6200000 E=-.1055227E+04 <E>= -1060.13 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.12 a=0.33 m= 101 MOV R
E0,E1= 0.000000E+00 0.144287E+02 <E0>,<E1>= 0.0000000E+00 0.1274454E+02 <Us(12,6,1)>= 1.7095 -1.8212 -0.0094
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.13021 kcal/mol
Standard deviation = 14.38764 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.76 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1211 SD= 0.6356 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1184 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1181 kcal/mol
Solute-solvent energy contributions: 0.17095E+01 (1/r**12) -0.18212E+01 (1/r**6) -0.93926E-02 (1/r) kcal/mol
Pressure= 0.645558E+03 atm Virial sum= 0.103179E+03 kcal/mol/A Solute virial sum= -0.286475E-12 kcal/mol/A
Virial sum components= 0.350800E+02 0.330084E+02 0.350904E+02
Solute virial sum components: -0.688586E-13 -0.670673E-13 -0.150549E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.38726E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12745E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6200000 is 0.271105E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.675927 -10.927305 -0.037570 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 39237
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.701 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 61)
The smallest, largest and mean solvent acceptance rates= 0.30564 0.35649 0.32874
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002863 A ; 0.12486 degrees
The total displacement of the solvent system= 87.549438 A
The average solvent displacement square= 70.320229 A**2
The average total solvent displacement= 7.643483 A SD= 3.449260 A
The minimum and maximum total solvent displacements= 2.393366 18.929586 A
Average translational correlation between successive solvent moves= -0.12678
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001433 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10130E-04 0.11388E-04 0.11447E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10386E-04 0.11855E-04 0.11770E-04
Number of crossing to neighboring cells in the current run:
0 69684 68746 69773 254 292 69611 319 286 68229
224 194 201 0 0 181 0 0 68108 201
177 200 1 0 181 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95879 0.98839 ( -54.93 56.63 deg)
Average solvent orientational correlation between start and end= 0.07024 +/- 0.55976 ( 4.02 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1381E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2520E+00 0.2538E+00 0.2448E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3940E+05 kcal/mol
The oldest position is 1907 configurations old for solvent 47 probability of getting stuck= 0.801E-01
N=6300000 E=-.1064420E+04 <E>= -1060.14 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.12 a=0.33 m= 22 MOV R
E0,E1= 0.000000E+00 0.488611E+02 <E0>,<E1>= 0.0000000E+00 0.1287644E+02 <Us(12,6,1)>= 1.7210 -1.8279 -0.0089
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.13831 kcal/mol
Standard deviation = 14.36109 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.72 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1158 SD= 0.6364 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1131 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1128 kcal/mol
Solute-solvent energy contributions: 0.17210E+01 (1/r**12) -0.18279E+01 (1/r**6) -0.88936E-02 (1/r) kcal/mol
Pressure= 0.641250E+03 atm Virial sum= 0.103782E+03 kcal/mol/A Solute virial sum= -0.101804E-11 kcal/mol/A
Virial sum components= 0.353006E+02 0.333680E+02 0.351138E+02
Solute virial sum components: -0.457726E-12 -0.186873E-12 -0.373438E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.41012E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12876E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6300000 is 0.276463E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.767630 -10.967429 -0.035574 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 39850
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.703 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 36 c= -5.0 1.2 1.5 Eb= -23.624 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 36)
The smallest, largest and mean solvent acceptance rates= 0.30641 0.35620 0.32877
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002817 A ; 0.12222 degrees
The total displacement of the solvent system= 89.242233 A
The average solvent displacement square= 73.065834 A**2
The average total solvent displacement= 7.799909 A SD= 3.496749 A
The minimum and maximum total solvent displacements= 1.348021 19.023252 A
Average translational correlation between successive solvent moves= -0.12672
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001410 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10310E-04 0.11890E-04 0.12209E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10524E-04 0.11883E-04 0.11837E-04
Number of crossing to neighboring cells in the current run:
0 69950 69045 70042 254 292 69806 319 286 68518
224 194 201 0 0 182 0 0 68355 201
177 201 1 0 183 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98698 0.99763 ( -56.55 57.16 deg)
Average solvent orientational correlation between start and end= 0.05025 +/- 0.53559 ( 2.88 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1371E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2418E+00 0.2454E+00 0.2528E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3912E+05 kcal/mol
The oldest position is 2883 configurations old for solvent 36 probability of getting stuck= 0.230E-02
N=6400000 E=-.1045679E+04 <E>= -1060.18 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 77 MOV R
E0,E1= 0.000000E+00 0.330706E+02 <E0>,<E1>= 0.0000000E+00 0.1306315E+02 <Us(12,6,1)>= 1.7370 -1.8367 -0.0088
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.17967 kcal/mol
Standard deviation = 14.30890 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.65 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.1085 SD= 0.6403 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1059 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1056 kcal/mol
Solute-solvent energy contributions: 0.17370E+01 (1/r**12) -0.18367E+01 (1/r**6) -0.88386E-02 (1/r) kcal/mol
Pressure= 0.637651E+03 atm Virial sum= 0.104287E+03 kcal/mol/A Solute virial sum= -0.697919E-12 kcal/mol/A
Virial sum components= 0.355741E+02 0.338775E+02 0.348350E+02
Solute virial sum components: -0.282523E-12 -0.265245E-12 -0.150151E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.44275E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13063E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6400000 is 0.284045E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.896155 -11.020350 -0.035354 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 40461
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.703 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 9)
The smallest, largest and mean solvent acceptance rates= 0.30692 0.35546 0.32876
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002752 A ; 0.12122 degrees
The total displacement of the solvent system= 89.703384 A
The average solvent displacement square= 73.822914 A**2
The average total solvent displacement= 7.849673 A SD= 3.493644 A
The minimum and maximum total solvent displacements= 0.562231 18.666525 A
Average translational correlation between successive solvent moves= -0.12675
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001378 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10246E-04 0.11723E-04 0.11579E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10580E-04 0.11910E-04 0.11800E-04
Number of crossing to neighboring cells in the current run:
0 70149 69266 70456 256 292 70142 321 290 68743
225 196 201 0 0 182 0 0 68589 207
181 201 1 0 183 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98863 0.86054 ( -56.64 49.31 deg)
Average solvent orientational correlation between start and end= 0.07047 +/- 0.48383 ( 4.04 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1344E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2506E+00 0.2427E+00 0.2478E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3835E+05 kcal/mol
The oldest position is 1549 configurations old for solvent 104 probability of getting stuck= 0.241E+00
N=6500000 E=-.1056963E+04 <E>= -1060.30 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 65 MOV R
E0,E1= 0.000000E+00 0.126000E+02 <E0>,<E1>= 0.0000000E+00 0.1334833E+02 <Us(12,6,1)>= 1.7597 -1.8465 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.29760 kcal/mol
Standard deviation = 14.29530 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.63 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59813E+01 kcal/mol
Solute-solvent energy= -0.0954 SD= 0.6536 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0927 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0925 kcal/mol
Solute-solvent energy contributions: 0.17597E+01 (1/r**12) -0.18465E+01 (1/r**6) -0.85216E-02 (1/r) kcal/mol
Pressure= 0.633632E+03 atm Virial sum= 0.104850E+03 kcal/mol/A Solute virial sum= -0.247305E-12 kcal/mol/A
Virial sum components= 0.360058E+02 0.341289E+02 0.347150E+02
Solute virial sum components: -0.126039E-12 -0.718097E-13 -0.494557E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49417E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13348E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6500000 is 0.296404E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.077377 -11.079250 -0.034086 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 41055
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.695 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 72)
The smallest, largest and mean solvent acceptance rates= 0.30813 0.35470 0.32874
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002697 A ; 0.11841 degrees
The total displacement of the solvent system= 91.298485 A
The average solvent displacement square= 76.471680 A**2
The average total solvent displacement= 8.005216 A SD= 3.519687 A
The minimum and maximum total solvent displacements= 0.641993 19.379110 A
Average translational correlation between successive solvent moves= -0.12670
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001351 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10615E-04 0.12171E-04 0.12212E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10674E-04 0.11984E-04 0.12050E-04
Number of crossing to neighboring cells in the current run:
0 70504 69629 70730 256 292 70514 321 290 69127
230 201 201 0 0 182 0 0 68920 214
191 201 1 0 183 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97948 0.99562 ( -56.12 57.05 deg)
Average solvent orientational correlation between start and end= 0.03891 +/- 0.52893 ( 2.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1304E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2412E+00 0.2386E+00 0.2439E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3720E+05 kcal/mol
The oldest position is 1597 configurations old for solvent 91 probability of getting stuck= 0.241E+00
N=6600000 E=-.1074536E+04 <E>= -1060.43 Emn= -1113.4 (2817K) Emx= -987.2 (5166K) Us= -0.09 a=0.33 m= 9 MOV A
E0,E1= 0.000000E+00 0.441573E+01 <E0>,<E1>= 0.0000000E+00 0.1339620E+02 <Us(12,6,1)>= 1.7643 -1.8497 -0.0087
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.42981 kcal/mol
Standard deviation = 14.29322 Range= 126.206 kcal/mol
Constant volume excess heat capacity= 10.62 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0941 SD= 0.6516 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0914 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0912 kcal/mol
Solute-solvent energy contributions: 0.17643E+01 (1/r**12) -0.18497E+01 (1/r**6) -0.87049E-02 (1/r) kcal/mol
Pressure= 0.626875E+03 atm Virial sum= 0.105797E+03 kcal/mol/A Solute virial sum= -0.779840E-13 kcal/mol/A
Virial sum components= 0.362302E+02 0.344504E+02 0.351159E+02
Solute virial sum components: -0.977961E-14 -0.574374E-14 -0.624606E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49940E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13396E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6600000 is 0.298137E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.114149 -11.097961 -0.034820 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 41696
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.686 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 22 c= 7.0 1.9 0.0 Eb= -23.267 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
Solvent 96 c= 6.2 -6.1 4.8 Eb= -20.087 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 22)
The smallest, largest and mean solvent acceptance rates= 0.30798 0.35479 0.32878
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002700 A ; 0.11815 degrees
The total displacement of the solvent system= 92.089691 A
The average solvent displacement square= 77.802856 A**2
The average total solvent displacement= 8.053666 A SD= 3.597405 A
The minimum and maximum total solvent displacements= 1.698022 18.846119 A
Average translational correlation between successive solvent moves= -0.12667
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001352 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10713E-04 0.12381E-04 0.12262E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10867E-04 0.12092E-04 0.12196E-04
Number of crossing to neighboring cells in the current run:
0 70827 70007 71240 258 297 70939 323 295 69435
232 206 201 0 0 184 0 1 69166 216
191 207 1 1 184 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96984 0.99507 ( -55.57 57.01 deg)
Average solvent orientational correlation between start and end= 0.10001 +/- 0.56235 ( 5.73 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1304E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2618E+00 0.2367E+00 0.2306E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3720E+05 kcal/mol
The oldest position is 3705 configurations old for solvent 96 probability of getting stuck= 0.142E-03
N=6700000 E=-.1074038E+04 <E>= -1060.76 Emn= -1119.7 (6623K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 15 MOV R
E0,E1= 0.000000E+00 0.640099E+01 <E0>,<E1>= 0.0000000E+00 0.1337606E+02 <Us(12,6,1)>= 1.7639 -1.8514 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1060.75845 kcal/mol
Standard deviation = 14.51908 Range= 132.532 kcal/mol
Constant volume excess heat capacity= 10.96 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0961 SD= 0.6492 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0934 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0932 kcal/mol
Solute-solvent energy contributions: 0.17639E+01 (1/r**12) -0.18514E+01 (1/r**6) -0.85290E-02 (1/r) kcal/mol
Pressure= 0.626064E+03 atm Virial sum= 0.105910E+03 kcal/mol/A Solute virial sum= -0.141549E-12 kcal/mol/A
Virial sum components= 0.361926E+02 0.346650E+02 0.350524E+02
Solute virial sum components: -0.783444E-13 -0.184133E-13 -0.447913E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49349E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13376E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6700000 is 0.296808E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.110884 -11.108689 -0.034116 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 42258
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.686 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 91)
The smallest, largest and mean solvent acceptance rates= 0.30799 0.35453 0.32868
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002584 A ; 0.11196 degrees
The total displacement of the solvent system= 91.897369 A
The average solvent displacement square= 77.478218 A**2
The average total solvent displacement= 7.979034 A SD= 3.716616 A
The minimum and maximum total solvent displacements= 1.641843 19.392120 A
Average translational correlation between successive solvent moves= -0.12674
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001294 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10403E-04 0.11922E-04 0.11760E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10906E-04 0.12077E-04 0.12268E-04
Number of crossing to neighboring cells in the current run:
0 71139 70304 71667 258 297 71289 323 295 69676
232 207 201 0 0 184 0 1 69469 217
192 207 1 1 184 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99614 0.99275 ( -57.07 56.88 deg)
Average solvent orientational correlation between start and end= 0.09305 +/- 0.57929 ( 5.33 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1319E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2514E+00 0.2320E+00 0.2298E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3765E+05 kcal/mol
The oldest position is 1097 configurations old for solvent 91 probability of getting stuck= 0.746E+00
N=6800000 E=-.1067436E+04 <E>= -1061.10 Emn= -1119.7 (6623K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 3 MOV R
E0,E1= 0.000000E+00 0.360448E+02 <E0>,<E1>= 0.0000000E+00 0.1332733E+02 <Us(12,6,1)>= 1.7601 -1.8500 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.10277 kcal/mol
Standard deviation = 14.73993 Range= 132.532 kcal/mol
Constant volume excess heat capacity= 11.30 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0984 SD= 0.6467 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0957 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0954 kcal/mol
Solute-solvent energy contributions: 0.17601E+01 (1/r**12) -0.18500E+01 (1/r**6) -0.85254E-02 (1/r) kcal/mol
Pressure= 0.618786E+03 atm Virial sum= 0.106930E+03 kcal/mol/A Solute virial sum= -0.674119E-12 kcal/mol/A
Virial sum components= 0.366599E+02 0.345261E+02 0.357438E+02
Solute virial sum components: -0.185546E-12 -0.190346E-12 -0.298228E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.48642E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13327E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6800000 is 0.294670E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.080546 -11.099746 -0.034102 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 42843
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.691 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 48 c= 6.9 3.7 -5.5 Eb= -16.117 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 48)
The smallest, largest and mean solvent acceptance rates= 0.30874 0.35478 0.32863
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002560 A ; 0.11240 degrees
The total displacement of the solvent system= 93.909218 A
The average solvent displacement square= 80.907722 A**2
The average total solvent displacement= 8.161030 A SD= 3.782237 A
The minimum and maximum total solvent displacements= 1.699551 19.759348 A
Average translational correlation between successive solvent moves= -0.12681
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001281 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10922E-04 0.12467E-04 0.12439E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11003E-04 0.12183E-04 0.12542E-04
Number of crossing to neighboring cells in the current run:
0 71672 70837 72022 263 298 71770 323 297 69884
232 207 201 0 0 184 0 1 69763 219
192 210 1 1 184 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97465 0.97746 ( -55.84 56.00 deg)
Average solvent orientational correlation between start and end= 0.03879 +/- 0.56725 ( 2.22 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1263E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2432E+00 0.2339E+00 0.2233E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3604E+05 kcal/mol
The oldest position is 3320 configurations old for solvent 24 probability of getting stuck= 0.471E-03
N=6900000 E=-.1057099E+04 <E>= -1061.30 Emn= -1119.7 (6623K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 55 MOV A
E0,E1= 0.000000E+00 0.171066E+02 <E0>,<E1>= 0.0000000E+00 0.1339477E+02 <Us(12,6,1)>= 1.7653 -1.8518 -0.0087
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.30400 kcal/mol
Standard deviation = 14.80208 Range= 132.532 kcal/mol
Constant volume excess heat capacity= 11.39 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0953 SD= 0.6457 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0925 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0923 kcal/mol
Solute-solvent energy contributions: 0.17653E+01 (1/r**12) -0.18518E+01 (1/r**6) -0.87285E-02 (1/r) kcal/mol
Pressure= 0.618874E+03 atm Virial sum= 0.106917E+03 kcal/mol/A Solute virial sum= -0.308665E-12 kcal/mol/A
Virial sum components= 0.369203E+02 0.338363E+02 0.361609E+02
Solute virial sum components: -0.966094E-13 -0.492639E-13 -0.162792E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49578E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13395E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 6900000 is 0.297626E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.122190 -11.111019 -0.034914 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 43450
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.693 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 73)
The smallest, largest and mean solvent acceptance rates= 0.30873 0.35423 0.32859
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002542 A ; 0.11102 degrees
The total displacement of the solvent system= 95.101341 A
The average solvent displacement square= 82.974915 A**2
The average total solvent displacement= 8.301891 A SD= 3.748801 A
The minimum and maximum total solvent displacements= 2.357924 19.915911 A
Average translational correlation between successive solvent moves= -0.12672
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001273 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10966E-04 0.12701E-04 0.12797E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11220E-04 0.12299E-04 0.12765E-04
Number of crossing to neighboring cells in the current run:
0 72054 71195 72272 271 298 71965 324 298 70196
233 210 201 0 0 184 0 1 70080 222
192 210 1 1 184 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99483 0.97118 ( -57.00 55.64 deg)
Average solvent orientational correlation between start and end= 0.02152 +/- 0.56705 ( 1.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1293E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2340E+00 0.2194E+00 0.2206E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3689E+05 kcal/mol
The oldest position is 1687 configurations old for solvent 65 probability of getting stuck= 0.170E+00
N=7000000 E=-.1070557E+04 <E>= -1061.38 Emn= -1119.7 (6623K) Emx= -987.2 (5166K) Us= -0.09 a=0.33 m= 14 MOV R
E0,E1= 0.000000E+00 0.445933E+01 <E0>,<E1>= 0.0000000E+00 0.1353818E+02 <Us(12,6,1)>= 1.7776 -1.8582 -0.0093
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.37666 kcal/mol
Standard deviation = 14.83072 Range= 132.532 kcal/mol
Constant volume excess heat capacity= 11.44 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0899 SD= 0.6480 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0872 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0870 kcal/mol
Solute-solvent energy contributions: 0.17776E+01 (1/r**12) -0.18582E+01 (1/r**6) -0.92788E-02 (1/r) kcal/mol
Pressure= 0.629106E+03 atm Virial sum= 0.105484E+03 kcal/mol/A Solute virial sum= -0.809390E-13 kcal/mol/A
Virial sum components= 0.366877E+02 0.328671E+02 0.359290E+02
Solute virial sum components: -0.270723E-13 -0.180002E-13 -0.358666E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.51863E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13538E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7000000 is 0.303413E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.220439 -11.149189 -0.037115 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 44060
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.695 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 32)
The smallest, largest and mean solvent acceptance rates= 0.30950 0.35401 0.32853
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002492 A ; 0.10889 degrees
The total displacement of the solvent system= 93.733292 A
The average solvent displacement square= 80.604858 A**2
The average total solvent displacement= 8.220175 A SD= 3.610206 A
The minimum and maximum total solvent displacements= 2.163184 19.775318 A
Average translational correlation between successive solvent moves= -0.12682
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001247 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10228E-04 0.11699E-04 0.11811E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11228E-04 0.12282E-04 0.12786E-04
Number of crossing to neighboring cells in the current run:
0 72417 71586 72660 274 301 72378 330 299 70654
236 215 201 0 0 184 0 1 70534 223
193 210 1 1 184 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98047 0.93129 ( -56.18 53.36 deg)
Average solvent orientational correlation between start and end= 0.01053 +/- 0.55734 ( 0.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1294E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2326E+00 0.2338E+00 0.2162E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3691E+05 kcal/mol
The oldest position is 2289 configurations old for solvent 58 probability of getting stuck= 0.169E-01
N=7100000 E=-.1083514E+04 <E>= -1061.62 Emn= -1119.7 (6623K) Emx= -987.2 (5166K) Us= -0.08 a=0.33 m= 68 MOV R
E0,E1= 0.000000E+00 0.113955E+02 <E0>,<E1>= 0.0000000E+00 0.1376697E+02 <Us(12,6,1)>= 1.7967 -1.8679 -0.0094
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.61840 kcal/mol
Standard deviation = 14.94024 Range= 132.532 kcal/mol
Constant volume excess heat capacity= 11.61 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0805 SD= 0.6550 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0778 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0775 kcal/mol
Solute-solvent energy contributions: 0.17967E+01 (1/r**12) -0.18679E+01 (1/r**6) -0.93507E-02 (1/r) kcal/mol
Pressure= 0.633526E+03 atm Virial sum= 0.104865E+03 kcal/mol/A Solute virial sum= -0.185878E-12 kcal/mol/A
Virial sum components= 0.363000E+02 0.327058E+02 0.358588E+02
Solute virial sum components: -0.451380E-13 -0.448782E-13 -0.958617E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.56164E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13767E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7100000 is 0.312902E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.373733 -11.207314 -0.037403 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 44640
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.687 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 18)
The smallest, largest and mean solvent acceptance rates= 0.30969 0.35358 0.32850
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002470 A ; 0.10801 degrees
The total displacement of the solvent system= 94.298271 A
The average solvent displacement square= 81.579483 A**2
The average total solvent displacement= 8.244493 A SD= 3.688877 A
The minimum and maximum total solvent displacements= 2.351368 19.578211 A
Average translational correlation between successive solvent moves= -0.12684
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001236 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10218E-04 0.11645E-04 0.12325E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11231E-04 0.12220E-04 0.12657E-04
Number of crossing to neighboring cells in the current run:
0 72833 71958 73177 274 301 72838 330 299 70957
236 215 204 0 0 189 0 1 70846 223
193 211 1 1 186 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98324 0.99561 ( -56.34 57.04 deg)
Average solvent orientational correlation between start and end= 0.05158 +/- 0.55387 ( 2.96 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1274E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2274E+00 0.2259E+00 0.2308E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3635E+05 kcal/mol
The oldest position is 1460 configurations old for solvent 19 probability of getting stuck= 0.339E+00
N=7200000 E=-.1082436E+04 <E>= -1061.87 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.08 a=0.33 m= 78 MOV A
E0,E1= 0.000000E+00 0.877770E+01 <E0>,<E1>= 0.0000000E+00 0.1377667E+02 <Us(12,6,1)>= 1.7986 -1.8703 -0.0097
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1061.87101 kcal/mol
Standard deviation = 15.06035 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 11.79 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0814 SD= 0.6530 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0787 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0784 kcal/mol
Solute-solvent energy contributions: 0.17986E+01 (1/r**12) -0.18703E+01 (1/r**6) -0.97076E-02 (1/r) kcal/mol
Pressure= 0.639751E+03 atm Virial sum= 0.103992E+03 kcal/mol/A Solute virial sum= -0.128709E-12 kcal/mol/A
Virial sum components= 0.363303E+02 0.323972E+02 0.352650E+02
Solute virial sum components: -0.331790E-13 -0.147947E-13 -0.807357E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.55888E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13777E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7200000 is 0.312826E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.389076 -11.221990 -0.038831 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 45253
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.685 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 103)
The smallest, largest and mean solvent acceptance rates= 0.31093 0.35358 0.32835
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002366 A ; 0.10327 degrees
The total displacement of the solvent system= 95.273621 A
The average solvent displacement square= 83.275803 A**2
The average total solvent displacement= 8.319750 A SD= 3.749342 A
The minimum and maximum total solvent displacements= 2.296455 19.885256 A
Average translational correlation between successive solvent moves= -0.12684
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001184 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10443E-04 0.12024E-04 0.12518E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11375E-04 0.12217E-04 0.12541E-04
Number of crossing to neighboring cells in the current run:
0 73121 72208 73638 275 301 73223 333 299 71351
236 216 206 0 0 190 0 1 71210 223
193 211 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98292 0.97786 ( -56.32 56.03 deg)
Average solvent orientational correlation between start and end= 0.06316 +/- 0.57333 ( 3.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1274E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2212E+00 0.2170E+00 0.2244E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3636E+05 kcal/mol
The oldest position is 2284 configurations old for solvent 35 probability of getting stuck= 0.252E-01
N=7300000 E=-.1077794E+04 <E>= -1062.06 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.08 a=0.33 m= 69 MOV R
E0,E1= 0.000000E+00 0.177015E+02 <E0>,<E1>= 0.0000000E+00 0.1373842E+02 <Us(12,6,1)>= 1.7960 -1.8695 -0.0102
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.05537 kcal/mol
Standard deviation = 15.07546 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 11.82 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0838 SD= 0.6521 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0810 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0808 kcal/mol
Solute-solvent energy contributions: 0.17960E+01 (1/r**12) -0.18695E+01 (1/r**6) -0.10199E-01 (1/r) kcal/mol
Pressure= 0.638641E+03 atm Virial sum= 0.104148E+03 kcal/mol/A Solute virial sum= -0.322684E-12 kcal/mol/A
Virial sum components= 0.368623E+02 0.318589E+02 0.354268E+02
Solute virial sum components: -0.207282E-12 -0.959985E-13 -0.194029E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.55221E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13738E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7300000 is 0.310975E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.367720 -11.217171 -0.040794 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 45819
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.678 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 3)
The smallest, largest and mean solvent acceptance rates= 0.31081 0.35326 0.32828
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002381 A ; 0.10446 degrees
The total displacement of the solvent system= 96.544724 A
The average solvent displacement square= 85.512695 A**2
The average total solvent displacement= 8.416233 A SD= 3.831412 A
The minimum and maximum total solvent displacements= 2.907959 20.286489 A
Average translational correlation between successive solvent moves= -0.12691
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001191 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10686E-04 0.12303E-04 0.11832E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11411E-04 0.12226E-04 0.12433E-04
Number of crossing to neighboring cells in the current run:
0 73388 72521 73854 275 301 73475 333 299 71711
236 217 206 0 0 190 0 1 71574 223
194 211 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95170 0.90239 ( -54.53 51.70 deg)
Average solvent orientational correlation between start and end= 0.02661 +/- 0.57501 ( 1.52 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1231E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2169E+00 0.2230E+00 0.2250E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3512E+05 kcal/mol
The oldest position is 1568 configurations old for solvent 3 probability of getting stuck= 0.244E+00
N=7400000 E=-.1068808E+04 <E>= -1062.23 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.08 a=0.33 m= 44 MOV A
E0,E1= 0.000000E+00 0.185582E+02 <E0>,<E1>= 0.0000000E+00 0.1377183E+02 <Us(12,6,1)>= 1.8001 -1.8736 -0.0100
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.23311 kcal/mol
Standard deviation = 15.12165 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 11.89 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0836 SD= 0.6499 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0809 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0806 kcal/mol
Solute-solvent energy contributions: 0.18001E+01 (1/r**12) -0.18736E+01 (1/r**6) -0.10042E-01 (1/r) kcal/mol
Pressure= 0.646452E+03 atm Virial sum= 0.103054E+03 kcal/mol/A Solute virial sum= -0.320938E-12 kcal/mol/A
Virial sum components= 0.366025E+02 0.310909E+02 0.353601E+02
Solute virial sum components: -0.186164E-12 -0.480180E-13 -0.867565E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.55267E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13772E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7400000 is 0.311861E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.400442 -11.241663 -0.040168 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46418
Number of full round-off error eliminations= 6
Number of geometry improvement trys= 6 failures= 0
Maximum solvent acceptance rate= 0.675 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 75)
The smallest, largest and mean solvent acceptance rates= 0.31003 0.35314 0.32816
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002315 A ; 0.10187 degrees
The total displacement of the solvent system= 95.992516 A
The average solvent displacement square= 84.537270 A**2
The average total solvent displacement= 8.400076 A SD= 3.738449 A
The minimum and maximum total solvent displacements= 2.306265 19.349369 A
Average translational correlation between successive solvent moves= -0.12694
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001158 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10277E-04 0.11882E-04 0.11592E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11395E-04 0.12142E-04 0.12373E-04
Number of crossing to neighboring cells in the current run:
0 73772 73047 74130 275 301 73751 333 299 72045
237 219 206 0 0 190 0 1 71966 228
196 212 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97402 0.99867 ( -55.81 57.22 deg)
Average solvent orientational correlation between start and end= 0.08285 +/- 0.58550 ( 4.75 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1224E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2228E+00 0.2133E+00 0.2208E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3492E+05 kcal/mol
The oldest position is 3000 configurations old for solvent 75 probability of getting stuck= 0.159E-02
N=7500000 E=-.1076238E+04 <E>= -1062.45 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.08 a=0.33 m= 30 MOV A
E0,E1= 0.000000E+00 0.277076E+01 <E0>,<E1>= 0.0000000E+00 0.1387780E+02 <Us(12,6,1)>= 1.8085 -1.8771 -0.0103
Accumulators are refreshed at Nmc= 7500000 Energy changes: total=-0.350E-02 solute-solvent=-0.102E-07 solvent-solvent=-0.354E-02
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.45179 kcal/mol
Standard deviation = 15.19747 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.01 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0790 SD= 0.6521 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0762 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0760 kcal/mol
Solute-solvent energy contributions: 0.18085E+01 (1/r**12) -0.18771E+01 (1/r**6) -0.10334E-01 (1/r) kcal/mol
Pressure= 0.644394E+03 atm Virial sum= 0.103342E+03 kcal/mol/A Solute virial sum= -0.514809E-13 kcal/mol/A
Virial sum components= 0.366898E+02 0.309681E+02 0.356840E+02
Solute virial sum components: -0.349304E-13 -0.170710E-13 0.520507E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.57719E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13878E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7500000 is 0.316397E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.468097 -11.262794 -0.041335 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 47044
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.675 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 67)
The smallest, largest and mean solvent acceptance rates= 0.30994 0.35237 0.32810
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002324 A ; 0.10193 degrees
The total displacement of the solvent system= 95.637177 A
The average solvent displacement square= 83.912567 A**2
The average total solvent displacement= 8.374207 A SD= 3.712847 A
The minimum and maximum total solvent displacements= 2.572126 18.528036 A
Average translational correlation between successive solvent moves= -0.12698
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001162 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.99001E-05 0.11405E-04 0.10878E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11456E-04 0.12002E-04 0.12044E-04
Number of crossing to neighboring cells in the current run:
0 74174 73424 74521 276 301 74152 334 301 72336
237 219 208 0 0 196 0 1 72359 228
197 222 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97929 0.99775 ( -56.11 57.17 deg)
Average solvent orientational correlation between start and end= 0.03708 +/- 0.55200 ( 2.12 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1178E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2169E+00 0.2057E+00 0.2088E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3363E+05 kcal/mol
The oldest position is 2597 configurations old for solvent 67 probability of getting stuck= 0.778E-02
N=7600000 E=-.1090134E+04 <E>= -1062.67 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.08 a=0.33 m= 79 MOV R
E0,E1= 0.000000E+00 0.222772E+00 <E0>,<E1>= 0.0000000E+00 0.1377181E+02 <Us(12,6,1)>= 1.8008 -1.8750 -0.0102
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.66898 kcal/mol
Standard deviation = 15.26425 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.11 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0844 SD= 0.6505 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0817 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0815 kcal/mol
Solute-solvent energy contributions: 0.18008E+01 (1/r**12) -0.18750E+01 (1/r**6) -0.10210E-01 (1/r) kcal/mol
Pressure= 0.645545E+03 atm Virial sum= 0.103181E+03 kcal/mol/A Solute virial sum= -0.716563E-14 kcal/mol/A
Virial sum components= 0.368846E+02 0.306209E+02 0.356753E+02
Solute virial sum components: -0.163721E-14 -0.119540E-13 0.642555E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.55652E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13772E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7600000 is 0.311556E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.406182 -11.249785 -0.040838 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 47663
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.679 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 20)
The smallest, largest and mean solvent acceptance rates= 0.30925 0.35193 0.32805
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002296 A ; 0.10022 degrees
The total displacement of the solvent system= 95.639267 A
The average solvent displacement square= 83.916229 A**2
The average total solvent displacement= 8.418458 A SD= 3.611896 A
The minimum and maximum total solvent displacements= 2.256553 18.979372 A
Average translational correlation between successive solvent moves= -0.12703
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001148 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97067E-05 0.10593E-04 0.10771E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11379E-04 0.11789E-04 0.11625E-04
Number of crossing to neighboring cells in the current run:
0 74668 73959 74863 276 309 74491 338 302 72591
237 219 209 0 0 199 0 1 72618 228
197 225 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99257 0.98257 ( -56.87 56.30 deg)
Average solvent orientational correlation between start and end= 0.01087 +/- 0.53485 ( 0.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1185E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2092E+00 0.2096E+00 0.2046E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3381E+05 kcal/mol
The oldest position is 1645 configurations old for solvent 20 probability of getting stuck= 0.172E+00
N=7700000 E=-.1078898E+04 <E>= -1062.89 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.09 a=0.33 m= 66 MOV R
E0,E1= 0.000000E+00 0.131640E+02 <E0>,<E1>= 0.0000000E+00 0.1371079E+02 <Us(12,6,1)>= 1.7961 -1.8732 -0.0102
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.88691 kcal/mol
Standard deviation = 15.38661 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.31 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0874 SD= 0.6493 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0847 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0844 kcal/mol
Solute-solvent energy contributions: 0.17961E+01 (1/r**12) -0.18732E+01 (1/r**6) -0.10222E-01 (1/r) kcal/mol
Pressure= 0.649832E+03 atm Virial sum= 0.102580E+03 kcal/mol/A Solute virial sum= -0.156923E-12 kcal/mol/A
Virial sum components= 0.367758E+02 0.304349E+02 0.353694E+02
Solute virial sum components: 0.571094E-14 -0.151069E-12 -0.115653E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.54749E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13711E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7700000 is 0.308849E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.368751 -11.239369 -0.040886 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 48277
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.679 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.30930 0.35149 0.32795
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002236 A ; 0.09787 degrees
The total displacement of the solvent system= 96.575462 A
The average solvent displacement square= 85.567146 A**2
The average total solvent displacement= 8.474231 A SD= 3.708714 A
The minimum and maximum total solvent displacements= 2.496690 20.010397 A
Average translational correlation between successive solvent moves= -0.12705
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001118 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98375E-05 0.10744E-04 0.10466E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11320E-04 0.11661E-04 0.11186E-04
Number of crossing to neighboring cells in the current run:
0 75049 74393 75104 279 310 74727 338 302 72832
237 219 209 0 0 199 0 1 72882 228
197 225 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98788 0.99156 ( -56.60 56.81 deg)
Average solvent orientational correlation between start and end= -0.03850 +/- 0.58532 ( -2.21 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1176E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2107E+00 0.2058E+00 0.2129E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3356E+05 kcal/mol
The oldest position is 2806 configurations old for solvent 106 probability of getting stuck= 0.354E-02
N=7800000 E=-.1060728E+04 <E>= -1063.05 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.09 a=0.33 m= 50 MOV R
E0,E1= 0.000000E+00 0.129880E+02 <E0>,<E1>= 0.0000000E+00 0.1357588E+02 <Us(12,6,1)>= 1.7854 -1.8688 -0.0102
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.04682 kcal/mol
Standard deviation = 15.42188 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.37 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0936 SD= 0.6478 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0909 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0906 kcal/mol
Solute-solvent energy contributions: 0.17854E+01 (1/r**12) -0.18688E+01 (1/r**6) -0.10236E-01 (1/r) kcal/mol
Pressure= 0.652417E+03 atm Virial sum= 0.102218E+03 kcal/mol/A Solute virial sum= -0.212408E-12 kcal/mol/A
Virial sum components= 0.367174E+02 0.304334E+02 0.350671E+02
Solute virial sum components: -0.956860E-13 -0.181591E-13 -0.985626E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.52238E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13576E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7800000 is 0.302989E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.283571 -11.212739 -0.040943 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 48917
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.679 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 71 c= 6.2 -6.3 -5.9 Eb= -22.069 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 71)
The smallest, largest and mean solvent acceptance rates= 0.30937 0.35084 0.32786
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002219 A ; 0.09710 degrees
The total displacement of the solvent system= 96.182861 A
The average solvent displacement square= 84.872871 A**2
The average total solvent displacement= 8.499861 A SD= 3.553201 A
The minimum and maximum total solvent displacements= 1.944613 18.512207 A
Average translational correlation between successive solvent moves= -0.12705
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001109 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97376E-05 0.10516E-04 0.97960E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11339E-04 0.11493E-04 0.10827E-04
Number of crossing to neighboring cells in the current run:
0 75413 74731 75326 280 310 74982 338 302 73006
237 219 209 0 0 199 0 1 73184 228
197 225 1 1 188 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96723 0.99601 ( -55.42 57.07 deg)
Average solvent orientational correlation between start and end= 0.05211 +/- 0.56885 ( 2.99 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1148E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2058E+00 0.1945E+00 0.2050E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3277E+05 kcal/mol
The oldest position is 3519 configurations old for solvent 71 probability of getting stuck= 0.221E-03
N=7900000 E=-.1028361E+04 <E>= -1062.79 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 55 MOV R
E0,E1= 0.000000E+00 0.220995E+01 <E0>,<E1>= 0.0000000E+00 0.1348035E+02 <Us(12,6,1)>= 1.7776 -1.8651 -0.0101
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.79224 kcal/mol
Standard deviation = 15.57591 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.61 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0976 SD= 0.6457 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0949 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0947 kcal/mol
Solute-solvent energy contributions: 0.17776E+01 (1/r**12) -0.18651E+01 (1/r**6) -0.10126E-01 (1/r) kcal/mol
Pressure= 0.653414E+03 atm Virial sum= 0.102078E+03 kcal/mol/A Solute virial sum= -0.382797E-13 kcal/mol/A
Virial sum components= 0.365332E+02 0.303564E+02 0.351886E+02
Solute virial sum components: -0.138203E-13 0.426644E-14 -0.287259E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.50613E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13480E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 7900000 is 0.298966E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.220957 -11.190797 -0.040503 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 49544
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.677 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 31)
The smallest, largest and mean solvent acceptance rates= 0.30976 0.35079 0.32795
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002288 A ; 0.10011 degrees
The total displacement of the solvent system= 96.364052 A
The average solvent displacement square= 85.192940 A**2
The average total solvent displacement= 8.477354 A SD= 3.650672 A
The minimum and maximum total solvent displacements= 1.418878 17.461081 A
Average translational correlation between successive solvent moves= -0.12698
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001144 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.96143E-05 0.10333E-04 0.96500E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11237E-04 0.11305E-04 0.10354E-04
Number of crossing to neighboring cells in the current run:
0 75794 75146 75625 283 310 75256 340 303 73386
238 222 218 0 0 205 0 1 73476 228
200 227 1 1 193 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98143 0.98204 ( -56.23 56.27 deg)
Average solvent orientational correlation between start and end= 0.06651 +/- 0.60052 ( 3.81 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1096E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1995E+00 0.1871E+00 0.1892E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3128E+05 kcal/mol
The oldest position is 2795 configurations old for solvent 49 probability of getting stuck= 0.354E-02
N=8000000 E=-.1056734E+04 <E>= -1062.71 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 88 MOV A
E0,E1= 0.000000E+00 0.280053E+01 <E0>,<E1>= 0.0000000E+00 0.1335756E+02 <Us(12,6,1)>= 1.7674 -1.8601 -0.0101
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.71180 kcal/mol
Standard deviation = 15.54421 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.56 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1028 SD= 0.6446 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1001 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0998 kcal/mol
Solute-solvent energy contributions: 0.17674E+01 (1/r**12) -0.18601E+01 (1/r**6) -0.10083E-01 (1/r) kcal/mol
Pressure= 0.653332E+03 atm Virial sum= 0.102090E+03 kcal/mol/A Solute virial sum= -0.381863E-13 kcal/mol/A
Virial sum components= 0.361400E+02 0.305456E+02 0.354041E+02
Solute virial sum components: -0.215647E-14 -0.389015E-13 0.287161E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.48842E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13358E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8000000 is 0.293842E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.139335 -11.160583 -0.040334 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 50207
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.671 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 98)
The smallest, largest and mean solvent acceptance rates= 0.30992 0.35081 0.32797
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002225 A ; 0.09711 degrees
The total displacement of the solvent system= 97.490616 A
The average solvent displacement square= 87.196526 A**2
The average total solvent displacement= 8.569599 A SD= 3.709245 A
The minimum and maximum total solvent displacements= 1.386936 18.640709 A
Average translational correlation between successive solvent moves= -0.12702
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001112 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98073E-05 0.10747E-04 0.95925E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11162E-04 0.11129E-04 0.99422E-05
Number of crossing to neighboring cells in the current run:
0 76025 75463 75862 283 314 75494 341 304 73684
238 222 221 0 0 205 0 1 73806 228
200 228 1 1 193 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99876 0.99669 ( -57.22 57.11 deg)
Average solvent orientational correlation between start and end= 0.00037 +/- 0.59784 ( 0.02 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1088E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1894E+00 0.1906E+00 0.1962E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3105E+05 kcal/mol
The oldest position is 2401 configurations old for solvent 98 probability of getting stuck= 0.116E-01
N=8100000 E=-.1034324E+04 <E>= -1062.67 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 56 MOV R
E0,E1= 0.000000E+00 0.769042E+01 <E0>,<E1>= 0.0000000E+00 0.1337308E+02 <Us(12,6,1)>= 1.7684 -1.8600 -0.0102
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.67133 kcal/mol
Standard deviation = 15.53570 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.55 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1018 SD= 0.6443 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0992 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0989 kcal/mol
Solute-solvent energy contributions: 0.17684E+01 (1/r**12) -0.18600E+01 (1/r**6) -0.10185E-01 (1/r) kcal/mol
Pressure= 0.656678E+03 atm Virial sum= 0.101621E+03 kcal/mol/A Solute virial sum= -0.103905E-12 kcal/mol/A
Virial sum components= 0.361745E+02 0.305762E+02 0.348702E+02
Solute virial sum components: -0.364042E-13 -0.665633E-13 -0.937806E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49063E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13373E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8100000 is 0.294613E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.147001 -11.160134 -0.040740 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 50836
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 26 c= -1.8 -6.8 4.2 Eb= -20.650 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 26)
The smallest, largest and mean solvent acceptance rates= 0.31159 0.35062 0.32799
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002183 A ; 0.09549 degrees
The total displacement of the solvent system= 97.846657 A
The average solvent displacement square= 87.834564 A**2
The average total solvent displacement= 8.619599 A SD= 3.679276 A
The minimum and maximum total solvent displacements= 0.578321 17.679916 A
Average translational correlation between successive solvent moves= -0.12700
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001092 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98444E-05 0.10641E-04 0.94735E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11158E-04 0.10994E-04 0.97403E-05
Number of crossing to neighboring cells in the current run:
0 76425 75743 76037 283 314 75653 341 305 74059
238 222 221 0 0 205 0 1 74170 228
200 228 1 1 193 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94480 0.99372 ( -54.13 56.94 deg)
Average solvent orientational correlation between start and end= 0.00451 +/- 0.56532 ( 0.26 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1092E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1917E+00 0.1841E+00 0.1984E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3115E+05 kcal/mol
The oldest position is 2921 configurations old for solvent 26 probability of getting stuck= 0.238E-02
N=8200000 E=-.1042061E+04 <E>= -1062.57 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 8 MOV R
E0,E1= 0.000000E+00 0.147105E+02 <E0>,<E1>= 0.0000000E+00 0.1331392E+02 <Us(12,6,1)>= 1.7629 -1.8562 -0.0106
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.57240 kcal/mol
Standard deviation = 15.51805 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.52 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1039 SD= 0.6421 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1013 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1011 kcal/mol
Solute-solvent energy contributions: 0.17629E+01 (1/r**12) -0.18562E+01 (1/r**6) -0.10556E-01 (1/r) kcal/mol
Pressure= 0.655097E+03 atm Virial sum= 0.101842E+03 kcal/mol/A Solute virial sum= -0.178595E-12 kcal/mol/A
Virial sum components= 0.360797E+02 0.306907E+02 0.350720E+02
Solute virial sum components: -0.836949E-13 -0.619386E-13 -0.329617E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.48013E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13314E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8200000 is 0.292337E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.103028 -11.137434 -0.042222 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 51500
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 82)
The smallest, largest and mean solvent acceptance rates= 0.31254 0.34950 0.32805
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002197 A ; 0.09611 degrees
The total displacement of the solvent system= 98.098122 A
The average solvent displacement square= 88.286629 A**2
The average total solvent displacement= 8.647936 A SD= 3.674212 A
The minimum and maximum total solvent displacements= 0.797399 18.715864 A
Average translational correlation between successive solvent moves= -0.12700
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001098 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97476E-05 0.10327E-04 0.90700E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11072E-04 0.10772E-04 0.93969E-05
Number of crossing to neighboring cells in the current run:
0 76728 76026 76289 283 314 75847 341 305 74221
238 222 221 0 0 207 0 1 74365 228
201 228 1 1 193 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99493 0.97968 ( -57.01 56.13 deg)
Average solvent orientational correlation between start and end= -0.05576 +/- 0.58542 ( -3.19 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1050E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1870E+00 0.1832E+00 0.1997E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2996E+05 kcal/mol
The oldest position is 2003 configurations old for solvent 82 probability of getting stuck= 0.555E-01
N=8300000 E=-.1047276E+04 <E>= -1062.48 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 23 MOV A
E0,E1= 0.000000E+00 0.232635E+02 <E0>,<E1>= 0.0000000E+00 0.1344165E+02 <Us(12,6,1)>= 1.7727 -1.8598 -0.0109
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.47660 kcal/mol
Standard deviation = 15.50376 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.50 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.0980 SD= 0.6460 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0954 SD= 0.65 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0951 kcal/mol
Solute-solvent energy contributions: 0.17727E+01 (1/r**12) -0.18598E+01 (1/r**6) -0.10941E-01 (1/r) kcal/mol
Pressure= 0.651439E+03 atm Virial sum= 0.102355E+03 kcal/mol/A Solute virial sum= -0.288352E-12 kcal/mol/A
Virial sum components= 0.361991E+02 0.309205E+02 0.352352E+02
Solute virial sum components: -0.110282E-12 -0.153114E-12 -0.249562E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.50273E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13442E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8300000 is 0.297940E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.181794 -11.158630 -0.043764 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 52171
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.665 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 43)
The smallest, largest and mean solvent acceptance rates= 0.31321 0.34989 0.32813
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002175 A ; 0.09557 degrees
The total displacement of the solvent system= 98.577316 A
The average solvent displacement square= 89.151260 A**2
The average total solvent displacement= 8.682238 A SD= 3.710797 A
The minimum and maximum total solvent displacements= 1.021489 18.329361 A
Average translational correlation between successive solvent moves= -0.12696
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001088 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97280E-05 0.10287E-04 0.98308E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10991E-04 0.10643E-04 0.90972E-05
Number of crossing to neighboring cells in the current run:
0 76919 76223 76512 283 314 76036 341 305 74352
239 222 221 0 0 207 0 1 74512 228
201 228 1 1 193 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98447 0.98969 ( -56.41 56.70 deg)
Average solvent orientational correlation between start and end= -0.02491 +/- 0.56189 ( -1.43 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1024E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1776E+00 0.1777E+00 0.1920E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2922E+05 kcal/mol
The oldest position is 1534 configurations old for solvent 84 probability of getting stuck= 0.244E+00
N=8400000 E=-.1056096E+04 <E>= -1062.44 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 3 MOV R
E0,E1= 0.000000E+00 0.237545E+01 <E0>,<E1>= 0.0000000E+00 0.1337929E+02 <Us(12,6,1)>= 1.7673 -1.8568 -0.0107
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.44092 kcal/mol
Standard deviation = 15.47134 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1003 SD= 0.6442 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0977 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0974 kcal/mol
Solute-solvent energy contributions: 0.17673E+01 (1/r**12) -0.18568E+01 (1/r**6) -0.10747E-01 (1/r) kcal/mol
Pressure= 0.651070E+03 atm Virial sum= 0.102407E+03 kcal/mol/A Solute virial sum= -0.348465E-13 kcal/mol/A
Virial sum components= 0.360058E+02 0.313393E+02 0.350615E+02
Solute virial sum components: -0.558537E-14 -0.451823E-14 -0.247429E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.49172E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13379E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8400000 is 0.295452E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.138407 -11.140903 -0.042987 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 52777
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.661 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 95)
The smallest, largest and mean solvent acceptance rates= 0.31362 0.34978 0.32812
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002104 A ; 0.09166 degrees
The total displacement of the solvent system= 99.063896 A
The average solvent displacement square= 90.033546 A**2
The average total solvent displacement= 8.727118 A SD= 3.724374 A
The minimum and maximum total solvent displacements= 1.475739 17.701067 A
Average translational correlation between successive solvent moves= -0.12694
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001052 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10106E-04 0.10145E-04 0.97948E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10965E-04 0.10449E-04 0.89566E-05
Number of crossing to neighboring cells in the current run:
0 77263 76515 76807 283 314 76355 341 305 74634
240 226 221 0 0 207 0 1 74833 228
202 228 1 1 193 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99752 0.99015 ( -57.15 56.73 deg)
Average solvent orientational correlation between start and end= -0.11411 +/- 0.51749 ( -6.54 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1035E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1878E+00 0.1722E+00 0.1956E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2955E+05 kcal/mol
The oldest position is 1670 configurations old for solvent 95 probability of getting stuck= 0.171E+00
N=8500000 E=-.1053761E+04 <E>= -1062.39 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.10 a=0.33 m= 39 MOV A
E0,E1= 0.000000E+00 -0.441252E+00 <E0>,<E1>= 0.0000000E+00 0.1334795E+02 <Us(12,6,1)>= 1.7655 -1.8570 -0.0109
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.38931 kcal/mol
Standard deviation = 15.42916 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.38 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1024 SD= 0.6435 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.0998 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.0996 kcal/mol
Solute-solvent energy contributions: 0.17655E+01 (1/r**12) -0.18570E+01 (1/r**6) -0.10882E-01 (1/r) kcal/mol
Pressure= 0.648936E+03 atm Virial sum= 0.102706E+03 kcal/mol/A Solute virial sum= 0.259801E-14 kcal/mol/A
Virial sum components= 0.361959E+02 0.314960E+02 0.350136E+02
Solute virial sum components: 0.181462E-14 -0.100274E-14 0.178612E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.48508E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13348E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8500000 is 0.293822E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.123728 -11.141981 -0.043527 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 53423
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.659 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 67)
The smallest, largest and mean solvent acceptance rates= 0.31401 0.34905 0.32815
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002100 A ; 0.09239 degrees
The total displacement of the solvent system= 98.637764 A
The average solvent displacement square= 89.260635 A**2
The average total solvent displacement= 8.732640 A SD= 3.605778 A
The minimum and maximum total solvent displacements= 1.666926 16.659491 A
Average translational correlation between successive solvent moves= -0.12688
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001050 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97930E-05 0.97290E-05 0.85214E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10859E-04 0.10290E-04 0.84150E-05
Number of crossing to neighboring cells in the current run:
0 77694 76842 77059 283 314 76551 341 305 74861
241 228 222 0 0 208 0 1 75020 229
203 228 1 1 195 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97146 0.91943 ( -55.66 52.68 deg)
Average solvent orientational correlation between start and end= -0.05465 +/- 0.52998 ( -3.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1015E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1890E+00 0.1768E+00 0.1902E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2897E+05 kcal/mol
The oldest position is 1618 configurations old for solvent 67 probability of getting stuck= 0.244E+00
N=8600000 E=-.1069172E+04 <E>= -1062.49 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 14 MOV A
E0,E1= 0.000000E+00 0.820055E+01 <E0>,<E1>= 0.0000000E+00 0.1323046E+02 <Us(12,6,1)>= 1.7569 -1.8546 -0.0108
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.49389 kcal/mol
Standard deviation = 15.42556 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.37 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1085 SD= 0.6427 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1059 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1058 kcal/mol
Solute-solvent energy contributions: 0.17569E+01 (1/r**12) -0.18546E+01 (1/r**6) -0.10768E-01 (1/r) kcal/mol
Pressure= 0.649108E+03 atm Virial sum= 0.102681E+03 kcal/mol/A Solute virial sum= -0.808631E-13 kcal/mol/A
Virial sum components= 0.363521E+02 0.313049E+02 0.350244E+02
Solute virial sum components: -0.287680E-14 -0.303635E-13 -0.476227E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.46179E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13230E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8600000 is 0.288450E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.055158 -11.127583 -0.043073 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 54043
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.655 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 68)
The smallest, largest and mean solvent acceptance rates= 0.31392 0.34907 0.32812
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002033 A ; 0.08845 degrees
The total displacement of the solvent system= 98.980377 A
The average solvent displacement square= 89.881790 A**2
The average total solvent displacement= 8.780021 A SD= 3.576735 A
The minimum and maximum total solvent displacements= 1.243747 15.899410 A
Average translational correlation between successive solvent moves= -0.12688
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001017 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97312E-05 0.93897E-05 0.81421E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10755E-04 0.10058E-04 0.79911E-05
Number of crossing to neighboring cells in the current run:
0 78094 77211 77307 283 315 76818 341 305 75251
251 252 224 0 0 209 0 1 75403 241
205 233 1 1 195 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98181 0.94882 ( -56.25 54.36 deg)
Average solvent orientational correlation between start and end= -0.06723 +/- 0.58640 ( -3.85 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1027E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1783E+00 0.1863E+00 0.1851E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2931E+05 kcal/mol
The oldest position is 1479 configurations old for solvent 29 probability of getting stuck= 0.341E+00
N=8700000 E=-.1057106E+04 <E>= -1062.48 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 107 MOV R
E0,E1= 0.000000E+00 -0.498170E-01 <E0>,<E1>= 0.0000000E+00 0.1324932E+02 <Us(12,6,1)>= 1.7596 -1.8577 -0.0108
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.47993 kcal/mol
Standard deviation = 15.40251 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.33 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1089 SD= 0.6418 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1064 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1062 kcal/mol
Solute-solvent energy contributions: 0.17596E+01 (1/r**12) -0.18577E+01 (1/r**6) -0.10761E-01 (1/r) kcal/mol
Pressure= 0.653535E+03 atm Virial sum= 0.102061E+03 kcal/mol/A Solute virial sum= -0.786312E-14 kcal/mol/A
Virial sum components= 0.359426E+02 0.310673E+02 0.350512E+02
Solute virial sum components: -0.192680E-13 0.212249E-14 0.928244E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.45953E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13249E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8700000 is 0.288767E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.077133 -11.146422 -0.043046 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 54693
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.659 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 90)
The smallest, largest and mean solvent acceptance rates= 0.31389 0.34956 0.32809
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002018 A ; 0.08775 degrees
The total displacement of the solvent system= 99.875526 A
The average solvent displacement square= 91.514870 A**2
The average total solvent displacement= 8.871933 A SD= 3.578222 A
The minimum and maximum total solvent displacements= 2.455230 17.406706 A
Average translational correlation between successive solvent moves= -0.12697
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001009 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.99625E-05 0.95475E-05 0.84245E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10671E-04 0.99426E-05 0.78942E-05
Number of crossing to neighboring cells in the current run:
0 78466 77644 77583 283 316 77057 341 305 75640
253 253 224 0 0 209 0 1 75816 247
206 233 1 1 195 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97797 0.97483 ( -56.03 55.85 deg)
Average solvent orientational correlation between start and end= -0.07862 +/- 0.57900 ( -4.50 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1019E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1775E+00 0.1769E+00 0.1881E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2909E+05 kcal/mol
The oldest position is 2100 configurations old for solvent 78 probability of getting stuck= 0.376E-01
N=8800000 E=-.1051968E+04 <E>= -1062.59 Emn= -1121.3 (7142K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 16 MOV R
E0,E1= 0.000000E+00 0.595642E+00 <E0>,<E1>= 0.0000000E+00 0.1320722E+02 <Us(12,6,1)>= 1.7565 -1.8569 -0.0105
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.58946 kcal/mol
Standard deviation = 15.42129 Range= 134.110 kcal/mol
Constant volume excess heat capacity= 12.36 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1108 SD= 0.6399 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1084 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1082 kcal/mol
Solute-solvent energy contributions: 0.17565E+01 (1/r**12) -0.18569E+01 (1/r**6) -0.10457E-01 (1/r) kcal/mol
Pressure= 0.651362E+03 atm Virial sum= 0.102366E+03 kcal/mol/A Solute virial sum= -0.736419E-14 kcal/mol/A
Virial sum components= 0.362411E+02 0.310732E+02 0.350514E+02
Solute virial sum components: 0.410527E-14 -0.133588E-13 0.188935E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.45172E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13207E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8800000 is 0.286898E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.051948 -11.141139 -0.041827 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 55293
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.657 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 46)
The smallest, largest and mean solvent acceptance rates= 0.31350 0.34959 0.32803
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001980 A ; 0.08638 degrees
The total displacement of the solvent system= 100.189369 A
The average solvent displacement square= 92.090912 A**2
The average total solvent displacement= 8.911549 A SD= 3.560227 A
The minimum and maximum total solvent displacements= 1.752593 17.184870 A
Average translational correlation between successive solvent moves= -0.12699
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000990 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98913E-05 0.93783E-05 0.81356E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10584E-04 0.97670E-05 0.75994E-05
Number of crossing to neighboring cells in the current run:
0 78730 77892 77970 283 316 77332 341 305 75880
253 253 225 0 0 209 0 1 75987 247
206 233 1 1 195 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99564 0.94982 ( -57.05 54.42 deg)
Average solvent orientational correlation between start and end= -0.04412 +/- 0.54514 ( -2.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9909E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1744E+00 0.1735E+00 0.1812E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2828E+05 kcal/mol
The oldest position is 1338 configurations old for solvent 39 probability of getting stuck= 0.463E+00
N=8900000 E=-.1092797E+04 <E>= -1062.79 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 8 MOV A
E0,E1= 0.000000E+00 0.183917E+02 <E0>,<E1>= 0.0000000E+00 0.1317053E+02 <Us(12,6,1)>= 1.7543 -1.8570 -0.0105
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.78971 kcal/mol
Standard deviation = 15.54430 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.56 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1132 SD= 0.6384 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1107 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1106 kcal/mol
Solute-solvent energy contributions: 0.17543E+01 (1/r**12) -0.18570E+01 (1/r**6) -0.10475E-01 (1/r) kcal/mol
Pressure= 0.648678E+03 atm Virial sum= 0.102742E+03 kcal/mol/A Solute virial sum= -0.202730E-12 kcal/mol/A
Virial sum components= 0.366748E+02 0.313284E+02 0.347385E+02
Solute virial sum components: -0.591728E-13 -0.607750E-13 -0.827818E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.44319E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13171E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 8900000 is 0.285024E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.034357 -11.142211 -0.041901 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 55891
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.654 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 62)
The smallest, largest and mean solvent acceptance rates= 0.31306 0.34914 0.32798
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001953 A ; 0.08522 degrees
The total displacement of the solvent system= 99.784927 A
The average solvent displacement square= 91.348923 A**2
The average total solvent displacement= 8.831360 A SD= 3.654587 A
The minimum and maximum total solvent displacements= 1.526673 18.324358 A
Average translational correlation between successive solvent moves= -0.12701
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000976 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.96028E-05 0.90051E-05 0.77160E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10477E-04 0.96186E-05 0.72430E-05
Number of crossing to neighboring cells in the current run:
0 79195 78298 78268 283 316 77660 341 305 76134
253 253 225 0 0 211 0 1 76297 247
206 233 1 1 195 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99619 0.99434 ( -57.08 56.97 deg)
Average solvent orientational correlation between start and end= -0.06748 +/- 0.57294 ( -3.87 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1015E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1792E+00 0.1858E+00 0.1753E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2896E+05 kcal/mol
The oldest position is 1890 configurations old for solvent 62 probability of getting stuck= 0.817E-01
N=9000000 E=-.1058557E+04 <E>= -1062.92 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.11 a=0.33 m= 31 MOV A
E0,E1= 0.000000E+00 -0.167091E+01 <E0>,<E1>= 0.0000000E+00 0.1315710E+02 <Us(12,6,1)>= 1.7530 -1.8561 -0.0103
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.91965 kcal/mol
Standard deviation = 15.57581 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.61 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1135 SD= 0.6373 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1110 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1108 kcal/mol
Solute-solvent energy contributions: 0.17530E+01 (1/r**12) -0.18561E+01 (1/r**6) -0.10334E-01 (1/r) kcal/mol
Pressure= 0.647305E+03 atm Virial sum= 0.102934E+03 kcal/mol/A Solute virial sum= 0.159449E-13 kcal/mol/A
Virial sum components= 0.368421E+02 0.314824E+02 0.346095E+02
Solute virial sum components: 0.122758E-13 0.478008E-14 -0.111095E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.44264E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13157E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9000000 is 0.284567E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 14.023639 -11.136627 -0.041337 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 56454
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.660 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 50)
The smallest, largest and mean solvent acceptance rates= 0.31350 0.34794 0.32795
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001946 A ; 0.08493 degrees
The total displacement of the solvent system= 99.747391 A
The average solvent displacement square= 91.280205 A**2
The average total solvent displacement= 8.805140 A SD= 3.708062 A
The minimum and maximum total solvent displacements= 2.072603 18.380495 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000973 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94337E-05 0.88164E-05 0.74359E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10340E-04 0.93921E-05 0.70662E-05
Number of crossing to neighboring cells in the current run:
0 79460 78584 78790 283 316 78086 341 305 76510
253 253 225 0 0 212 0 1 76627 247
206 233 1 1 196 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99741 0.99359 ( -57.15 56.93 deg)
Average solvent orientational correlation between start and end= -0.02720 +/- 0.60624 ( -1.56 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9700E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1717E+00 0.1797E+00 0.1659E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2768E+05 kcal/mol
The oldest position is 1586 configurations old for solvent 50 probability of getting stuck= 0.245E+00
N=9100000 E=-.1055982E+04 <E>= -1062.90 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.12 a=0.33 m= 8 MOV R
E0,E1= 0.000000E+00 0.863488E+01 <E0>,<E1>= 0.0000000E+00 0.1308231E+02 <Us(12,6,1)>= 1.7474 -1.8543 -0.0105
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.89883 kcal/mol
Standard deviation = 15.52015 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.52 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1174 SD= 0.6362 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1149 SD= 0.64 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1147 kcal/mol
Solute-solvent energy contributions: 0.17474E+01 (1/r**12) -0.18543E+01 (1/r**6) -0.10510E-01 (1/r) kcal/mol
Pressure= 0.649449E+03 atm Virial sum= 0.102634E+03 kcal/mol/A Solute virial sum= -0.741869E-13 kcal/mol/A
Virial sum components= 0.364332E+02 0.316750E+02 0.345255E+02
Solute virial sum components: 0.123168E-13 -0.583419E-13 -0.281618E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.42861E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.13082E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9100000 is 0.281154E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.979365 -11.125783 -0.042039 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57101
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.660 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 34)
The smallest, largest and mean solvent acceptance rates= 0.31450 0.34690 0.32795
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001936 A ; 0.08460 degrees
The total displacement of the solvent system= 100.387009 A
The average solvent displacement square= 92.454597 A**2
The average total solvent displacement= 8.914558 A SD= 3.603504 A
The minimum and maximum total solvent displacements= 2.111285 17.867487 A
Average translational correlation between successive solvent moves= -0.12712
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000968 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94716E-05 0.88800E-05 0.68661E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10236E-04 0.92563E-05 0.67027E-05
Number of crossing to neighboring cells in the current run:
0 79709 78833 79039 283 316 78284 341 305 76893
256 254 225 0 0 212 0 1 77123 252
207 234 1 1 196 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99443 0.99839 ( -56.98 57.20 deg)
Average solvent orientational correlation between start and end= -0.06634 +/- 0.57656 ( -3.80 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9699E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1662E+00 0.1720E+00 0.1708E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2768E+05 kcal/mol
The oldest position is 1919 configurations old for solvent 30 probability of getting stuck= 0.817E-01
N=9200000 E=-.1071385E+04 <E>= -1062.77 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.12 a=0.33 m= 77 MOV R
E0,E1= 0.000000E+00 0.438076E+01 <E0>,<E1>= 0.0000000E+00 0.1295349E+02 <Us(12,6,1)>= 1.7361 -1.8478 -0.0103
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.76946 kcal/mol
Standard deviation = 15.52346 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.53 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1220 SD= 0.6346 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1195 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1193 kcal/mol
Solute-solvent energy contributions: 0.17361E+01 (1/r**12) -0.18478E+01 (1/r**6) -0.10323E-01 (1/r) kcal/mol
Pressure= 0.656255E+03 atm Virial sum= 0.101680E+03 kcal/mol/A Solute virial sum= -0.531221E-13 kcal/mol/A
Virial sum components= 0.360213E+02 0.313407E+02 0.343181E+02
Solute virial sum components: -0.311217E-13 -0.224318E-13 0.431372E-15
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.40978E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12953E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9200000 is 0.276058E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.888425 -11.086551 -0.041294 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57739
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.658 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 84)
The smallest, largest and mean solvent acceptance rates= 0.31458 0.34640 0.32794
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001917 A ; 0.08396 degrees
The total displacement of the solvent system= 100.582825 A
The average solvent displacement square= 92.815643 A**2
The average total solvent displacement= 8.911754 A SD= 3.660095 A
The minimum and maximum total solvent displacements= 2.290034 19.341227 A
Average translational correlation between successive solvent moves= -0.12712
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000958 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.93770E-05 0.85378E-05 0.74985E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10131E-04 0.90350E-05 0.64525E-05
Number of crossing to neighboring cells in the current run:
0 79945 79112 79359 283 316 78591 341 305 77147
258 255 225 0 0 212 0 1 77463 253
208 234 1 1 196 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98181 0.98262 ( -56.25 56.30 deg)
Average solvent orientational correlation between start and end= -0.03855 +/- 0.61857 ( -2.21 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9804E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1642E+00 0.1652E+00 0.1676E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2798E+05 kcal/mol
The oldest position is 2279 configurations old for solvent 65 probability of getting stuck= 0.256E-01
N=9300000 E=-.1055685E+04 <E>= -1062.66 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.13 a=0.33 m= 66 MOV R
E0,E1= 0.000000E+00 -0.931124E+00 <E0>,<E1>= 0.0000000E+00 0.1283619E+02 <Us(12,6,1)>= 1.7258 -1.8420 -0.0103
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.66320 kcal/mol
Standard deviation = 15.53019 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.54 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1264 SD= 0.6333 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1240 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1238 kcal/mol
Solute-solvent energy contributions: 0.17258E+01 (1/r**12) -0.18420E+01 (1/r**6) -0.10263E-01 (1/r) kcal/mol
Pressure= 0.653120E+03 atm Virial sum= 0.102119E+03 kcal/mol/A Solute virial sum= 0.100205E-13 kcal/mol/A
Virial sum components= 0.364481E+02 0.317685E+02 0.339027E+02
Solute virial sum components: 0.118466E-13 -0.885876E-14 0.703268E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.39210E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12836E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9300000 is 0.271361E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.806547 -11.051886 -0.041050 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58360
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.648 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.31512 0.34590 0.32802
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001942 A ; 0.08558 degrees
The total displacement of the solvent system= 100.715874 A
The average solvent displacement square= 93.061356 A**2
The average total solvent displacement= 8.927966 A SD= 3.654145 A
The minimum and maximum total solvent displacements= 2.819919 20.336222 A
Average translational correlation between successive solvent moves= -0.12708
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000971 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.93617E-05 0.84084E-05 0.73358E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.99920E-05 0.88987E-05 0.63423E-05
Number of crossing to neighboring cells in the current run:
0 80151 79337 79522 283 316 78765 341 306 77343
258 255 225 0 0 212 0 1 77705 255
209 234 1 1 196 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95224 0.99220 ( -54.56 56.85 deg)
Average solvent orientational correlation between start and end= -0.08399 +/- 0.54057 ( -4.81 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9279E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1640E+00 0.1607E+00 0.1691E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2648E+05 kcal/mol
The oldest position is 1827 configurations old for solvent 60 probability of getting stuck= 0.119E+00
N=9400000 E=-.1054147E+04 <E>= -1062.62 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.13 a=0.33 m= 28 MOV A
E0,E1= 0.000000E+00 -0.107591E+01 <E0>,<E1>= 0.0000000E+00 0.1271186E+02 <Us(12,6,1)>= 1.7155 -1.8371 -0.0100
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.62046 kcal/mol
Standard deviation = 15.49182 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.48 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1316 SD= 0.6325 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1291 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1290 kcal/mol
Solute-solvent energy contributions: 0.17155E+01 (1/r**12) -0.18371E+01 (1/r**6) -0.10034E-01 (1/r) kcal/mol
Pressure= 0.655554E+03 atm Virial sum= 0.101778E+03 kcal/mol/A Solute virial sum= 0.111123E-13 kcal/mol/A
Virial sum components= 0.364136E+02 0.319141E+02 0.334507E+02
Solute virial sum components: 0.139852E-13 0.109994E-13 -0.138723E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.37172E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12712E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9400000 is 0.266170E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.724325 -11.022485 -0.040137 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58992
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.644 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.31458 0.34617 0.32803
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001878 A ; 0.08212 degrees
The total displacement of the solvent system= 100.786301 A
The average solvent displacement square= 93.191544 A**2
The average total solvent displacement= 8.913805 A SD= 3.706161 A
The minimum and maximum total solvent displacements= 1.920812 20.467817 A
Average translational correlation between successive solvent moves= -0.12706
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000939 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.92338E-05 0.84577E-05 0.64922E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.98806E-05 0.86845E-05 0.59271E-05
Number of crossing to neighboring cells in the current run:
0 80396 79583 79694 284 320 78977 348 309 77596
258 257 225 0 0 212 0 1 77967 257
217 234 1 1 196 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96563 0.92407 ( -55.33 52.95 deg)
Average solvent orientational correlation between start and end= -0.08430 +/- 0.54010 ( -4.83 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9492E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1621E+00 0.1746E+00 0.1550E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2709E+05 kcal/mol
The oldest position is 2213 configurations old for solvent 19 probability of getting stuck= 0.255E-01
N=9500000 E=-.1066950E+04 <E>= -1062.76 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 106 MOV R
E0,E1= 0.000000E+00 -0.325160E+01 <E0>,<E1>= 0.0000000E+00 0.1260123E+02 <Us(12,6,1)>= 1.7063 -1.8326 -0.0097
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.75960 kcal/mol
Standard deviation = 15.51625 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.52 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1360 SD= 0.6311 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1336 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1334 kcal/mol
Solute-solvent energy contributions: 0.17063E+01 (1/r**12) -0.18326E+01 (1/r**6) -0.97030E-02 (1/r) kcal/mol
Pressure= 0.654738E+03 atm Virial sum= 0.101893E+03 kcal/mol/A Solute virial sum= 0.272502E-13 kcal/mol/A
Virial sum components= 0.360928E+02 0.320428E+02 0.337570E+02
Solute virial sum components: 0.896279E-14 0.807288E-14 0.102146E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.35283E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12601E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9500000 is 0.261611E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.650225 -10.995301 -0.038812 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 59607
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.645 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.31428 0.34634 0.32796
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001817 A ; 0.07979 degrees
The total displacement of the solvent system= 101.735947 A
The average solvent displacement square= 94.955994 A**2
The average total solvent displacement= 8.971658 A SD= 3.803334 A
The minimum and maximum total solvent displacements= 0.632654 20.286102 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000908 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.93652E-05 0.86491E-05 0.68171E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.97901E-05 0.85813E-05 0.56943E-05
Number of crossing to neighboring cells in the current run:
0 80758 80004 80021 285 321 79353 348 313 77834
258 257 226 0 0 218 0 1 78161 257
217 234 1 1 198 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97430 0.98844 ( -55.82 56.63 deg)
Average solvent orientational correlation between start and end= -0.10938 +/- 0.57870 ( -6.27 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9306E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1706E+00 0.1667E+00 0.1646E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2656E+05 kcal/mol
The oldest position is 2798 configurations old for solvent 11 probability of getting stuck= 0.354E-02
N=9600000 E=-.1053032E+04 <E>= -1062.84 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 21 MOV A
E0,E1= 0.000000E+00 0.344672E+01 <E0>,<E1>= 0.0000000E+00 0.1249350E+02 <Us(12,6,1)>= 1.6969 -1.8275 -0.0093
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.84032 kcal/mol
Standard deviation = 15.48838 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.47 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1399 SD= 0.6295 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1375 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1374 kcal/mol
Solute-solvent energy contributions: 0.16969E+01 (1/r**12) -0.18275E+01 (1/r**6) -0.92853E-02 (1/r) kcal/mol
Pressure= 0.652576E+03 atm Virial sum= 0.102196E+03 kcal/mol/A Solute virial sum= -0.326494E-13 kcal/mol/A
Virial sum components= 0.360444E+02 0.322694E+02 0.338818E+02
Solute virial sum components: 0.982674E-15 -0.326675E-14 -0.303653E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.33692E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12494E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9600000 is 0.257321E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.575262 -10.964911 -0.037141 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 60249
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.645 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 72)
The smallest, largest and mean solvent acceptance rates= 0.31465 0.34743 0.32798
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001848 A ; 0.08115 degrees
The total displacement of the solvent system= 102.943687 A
The average solvent displacement square= 97.223877 A**2
The average total solvent displacement= 9.089533 A SD= 3.821553 A
The minimum and maximum total solvent displacements= 1.746535 20.213638 A
Average translational correlation between successive solvent moves= -0.12710
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000924 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.95181E-05 0.91648E-05 0.73128E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.96745E-05 0.84137E-05 0.57740E-05
Number of crossing to neighboring cells in the current run:
0 81257 80495 80261 286 323 79607 350 316 78244
259 257 226 0 0 218 0 1 78582 258
217 234 1 1 198 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99211 0.98078 ( -56.84 56.19 deg)
Average solvent orientational correlation between start and end= -0.06582 +/- 0.59321 ( -3.77 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9123E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1607E+00 0.1658E+00 0.1619E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2603E+05 kcal/mol
The oldest position is 1479 configurations old for solvent 31 probability of getting stuck= 0.342E+00
N=9700000 E=-.1076375E+04 <E>= -1063.00 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.14 a=0.33 m= 7 MOV R
E0,E1= 0.000000E+00 0.156859E+02 <E0>,<E1>= 0.0000000E+00 0.1242709E+02 <Us(12,6,1)>= 1.6916 -1.8252 -0.0092
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1062.99883 kcal/mol
Standard deviation = 15.53567 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.55 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1428 SD= 0.6277 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1405 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1404 kcal/mol
Solute-solvent energy contributions: 0.16916E+01 (1/r**12) -0.18252E+01 (1/r**6) -0.91916E-02 (1/r) kcal/mol
Pressure= 0.649610E+03 atm Virial sum= 0.102611E+03 kcal/mol/A Solute virial sum= -0.128905E-12 kcal/mol/A
Virial sum components= 0.360599E+02 0.327859E+02 0.337653E+02
Solute virial sum components: -0.483686E-13 -0.475347E-13 -0.330020E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.32458E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12427E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9700000 is 0.254478E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.532697 -10.951151 -0.036766 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 60887
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.647 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 98)
The smallest, largest and mean solvent acceptance rates= 0.31408 0.34704 0.32795
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001797 A ; 0.07880 degrees
The total displacement of the solvent system= 103.516533 A
The average solvent displacement square= 98.308922 A**2
The average total solvent displacement= 9.161875 A SD= 3.790643 A
The minimum and maximum total solvent displacements= 1.573511 19.973389 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000898 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.95386E-05 0.91992E-05 0.68241E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.96163E-05 0.83701E-05 0.56668E-05
Number of crossing to neighboring cells in the current run:
0 81627 80871 80521 286 324 79933 351 319 78704
261 257 226 0 0 218 0 1 79112 266
220 234 1 1 198 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99929 0.99031 ( -57.25 56.74 deg)
Average solvent orientational correlation between start and end= -0.01634 +/- 0.59437 ( -0.94 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9085E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1562E+00 0.1710E+00 0.1545E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2593E+05 kcal/mol
The oldest position is 1947 configurations old for solvent 6 probability of getting stuck= 0.817E-01
N=9800000 E=-.1062940E+04 <E>= -1063.08 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.15 a=0.33 m= 99 MOV R
E0,E1= 0.000000E+00 0.881954E+01 <E0>,<E1>= 0.0000000E+00 0.1237954E+02 <Us(12,6,1)>= 1.6882 -1.8247 -0.0088
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.08163 kcal/mol
Standard deviation = 15.50705 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.50 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1452 SD= 0.6266 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1429 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1428 kcal/mol
Solute-solvent energy contributions: 0.16882E+01 (1/r**12) -0.18247E+01 (1/r**6) -0.87719E-02 (1/r) kcal/mol
Pressure= 0.640896E+03 atm Virial sum= 0.103832E+03 kcal/mol/A Solute virial sum= -0.751030E-13 kcal/mol/A
Virial sum components= 0.365970E+02 0.331191E+02 0.341159E+02
Solute virial sum components: -0.411890E-14 -0.277044E-13 -0.432797E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.31357E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12380E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9800000 is 0.252289E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.505994 -10.948019 -0.035088 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 61544
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.649 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 51)
The smallest, largest and mean solvent acceptance rates= 0.31396 0.34755 0.32799
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001833 A ; 0.07976 degrees
The total displacement of the solvent system= 103.151810 A
The average solvent displacement square= 97.617393 A**2
The average total solvent displacement= 9.098730 A SD= 3.851039 A
The minimum and maximum total solvent displacements= 1.275991 20.035456 A
Average translational correlation between successive solvent moves= -0.12713
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000916 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.92893E-05 0.82656E-05 0.61920E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.95414E-05 0.81523E-05 0.55912E-05
Number of crossing to neighboring cells in the current run:
0 82123 81325 81031 287 324 80383 351 319 79015
263 262 227 0 0 220 0 1 79447 275
230 234 1 1 202 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98225 0.99615 ( -56.28 57.08 deg)
Average solvent orientational correlation between start and end= 0.04455 +/- 0.54998 ( 2.55 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8719E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1610E+00 0.1745E+00 0.1547E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2488E+05 kcal/mol
The oldest position is 1536 configurations old for solvent 29 probability of getting stuck= 0.245E+00
N=9900000 E=-.1064502E+04 <E>= -1063.09 Emn= -1125.3 (8879K) Emx= -987.2 (5166K) Us= -0.15 a=0.33 m= 14 MOV A
E0,E1= 0.000000E+00 0.142223E+02 <E0>,<E1>= 0.0000000E+00 0.1236325E+02 <Us(12,6,1)>= 1.6881 -1.8266 -0.0085
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.08976 kcal/mol
Standard deviation = 15.52264 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.53 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1469 SD= 0.6255 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1447 SD= 0.63 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1446 kcal/mol
Solute-solvent energy contributions: 0.16881E+01 (1/r**12) -0.18266E+01 (1/r**6) -0.84831E-02 (1/r) kcal/mol
Pressure= 0.646862E+03 atm Virial sum= 0.102996E+03 kcal/mol/A Solute virial sum= -0.125004E-12 kcal/mol/A
Virial sum components= 0.360509E+02 0.329381E+02 0.340072E+02
Solute virial sum components: -0.264770E-13 -0.716668E-14 -0.913601E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.30738E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12363E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 9900000 is 0.251150E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.504911 -10.959478 -0.033932 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 62138
Number of full round-off error eliminations= 7
Number of geometry improvement trys= 7 failures= 0
Maximum solvent acceptance rate= 0.651 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.31387 0.34730 0.32795
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001762 A ; 0.07686 degrees
The total displacement of the solvent system= 103.380959 A
The average solvent displacement square= 98.051590 A**2
The average total solvent displacement= 9.081047 A SD= 3.947933 A
The minimum and maximum total solvent displacements= 0.557601 20.359713 A
Average translational correlation between successive solvent moves= -0.12711
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000881 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.92587E-05 0.81871E-05 0.61360E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.94141E-05 0.80813E-05 0.56164E-05
Number of crossing to neighboring cells in the current run:
0 82473 81662 81375 288 324 80741 352 319 79518
266 268 227 0 0 220 0 1 79940 275
246 234 1 1 202 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96088 0.99124 ( -55.05 56.79 deg)
Average solvent orientational correlation between start and end= 0.05836 +/- 0.57894 ( 3.34 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9107E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1613E+00 0.1677E+00 0.1511E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2599E+05 kcal/mol
The oldest position is 1623 configurations old for solvent 7 probability of getting stuck= 0.245E+00
10000000 E=-.1054781E+04 <E>= -1063.08 Emn= -1125.3 ( 8M) Emx= -987.2 ( 5M) Us= -0.15 a=0.33 m= 8 MOV R
E0,E1= 0.000000E+00 -0.122206E+01 <E0>,<E1>= 0.0000000E+00 0.1235899E+02 <Us(12,6,1)>= 1.6876 -1.8261 -0.0083
Accumulators are refreshed at Nmc= 10000000 Energy changes: total= 0.258E-02 solute-solvent=-0.167E-07 solvent-solvent= 0.256E-02
Configuration read from file NO_ti.21.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.08362 kcal/mol
Standard deviation = 15.48767 Range= 138.075 kcal/mol
Constant volume excess heat capacity= 12.47 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61638E+01 kcal/mol
Solute-solvent energy= -0.1468 SD= 0.6240 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -0.1446 SD= 0.62 kcal/mol Correlation coefficient= 0.99998
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.1445 kcal/mol
Solute-solvent energy contributions: 0.16876E+01 (1/r**12) -0.18261E+01 (1/r**6) -0.82599E-02 (1/r) kcal/mol
Pressure= 0.647853E+03 atm Virial sum= 0.102857E+03 kcal/mol/A Solute virial sum= 0.711121E-14 kcal/mol/A
Virial sum components= 0.357979E+02 0.330382E+02 0.340212E+02
Solute virial sum components: 0.621727E-14 0.586147E-14 -0.496753E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.30674E-02
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>= 0.12359E+02 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.50000 exponents= 4.00 3.00 2.00 at Nmc= 10000000 is 0.251071E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 13.500556 -10.956810 -0.033040 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 62793
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.651 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 38 c= -0.9 4.2 -1.2 Eb= -24.545 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 27 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 27 (for solvent 38)
The smallest, largest and mean solvent acceptance rates= 0.31388 0.34779 0.32796
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001777 A ; 0.07745 degrees
The total displacement of the solvent system= 104.761345 A
The average solvent displacement square= 100.687515 A**2
The average total solvent displacement= 9.205157 A SD= 3.994070 A
The minimum and maximum total solvent displacements= 0.572158 20.456404 A
Average translational correlation between successive solvent moves= -0.12709
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000888 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.95139E-05 0.87942E-05 0.70331E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93665E-05 0.79764E-05 0.56750E-05
Number of crossing to neighboring cells in the current run:
0 83148 82372 81725 289 324 81147 352 320 79900
266 268 227 0 0 220 0 1 80202 275
246 234 1 1 202 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96565 0.99452 ( -55.33 56.98 deg)
Average solvent orientational correlation between start and end= 0.04202 +/- 0.59513 ( 2.41 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8784E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1509E+00 0.1631E+00 0.1510E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2507E+05 kcal/mol
The oldest position is 2858 configurations old for solvent 34 probability of getting stuck= 0.238E-02
Current number of blocks for error estimate calculation= 100
Energy Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 1.8694 block size= 100000 nup= 50 ndown= 50 nrun= 34 >>>
Energy 2*sd= 2.3929 block size= 200000 nup= 25 ndown= 25 nrun= 18 >>>
Energy 2*sd= 2.5798 block size= 400000 nup= 12 ndown= 13 nrun= 9 Uncorrelated
Energy 2*sd= 3.3047 block size= 800000 nup= 6 ndown= 6 nrun= 6 Uncorrelated
Energy 2*sd= 4.7133 block size= 1600000 nup= 3 ndown= 3 nrun= 4 ???
Energy 2*sd= 5.3216 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 12.6244 block size= 100000 nup= 50 ndown= 50 nrun= 41 >>>
Vir. sum 2*sd= 13.4564 block size= 200000 nup= 25 ndown= 25 nrun= 22 >>>
Vir. sum 2*sd= 15.9101 block size= 400000 nup= 12 ndown= 13 nrun= 11 Uncorrelated
Vir. sum 2*sd= 11.3281 block size= 800000 nup= 6 ndown= 6 nrun= 6 Uncorrelated
Vir. sum 2*sd= 13.4962 block size= 1600000 nup= 3 ndown= 3 nrun= 2 ???
Vir. sum 2*sd= 7.9552 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
TI integ Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 0.6167 block size= 100000 nup= 50 ndown= 50 nrun= 36 >>>
TI integ 2*sd= 0.7387 block size= 200000 nup= 25 ndown= 25 nrun= 25 >>>
TI integ 2*sd= 0.7944 block size= 400000 nup= 12 ndown= 13 nrun= 9 Uncorrelated
TI integ 2*sd= 1.0575 block size= 800000 nup= 6 ndown= 6 nrun= 9 Uncorrelated
TI integ 2*sd= 1.1164 block size= 1600000 nup= 3 ndown= 3 nrun= 3 ???
TI integ 2*sd= 1.2008 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 10000000 : <U>= -0.1063084E+04 <Uslt>= -0.1468254E+00
Average from 1 to 10000000 : <Uslt(12,6,1)>= 0.1687570E+01 -0.1826135E+01 -0.8259880E-02
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Energy block averages: * Heat capacity: o
+ * o +
+ oooo ooooo o ooo +
+ o o o o+
+ oo oooo +
-0.1041E+04+ + 0.1203E+02
+ o +
+ o * +
+ ooo +
+ +
-0.1046E+04+ o + 0.1145E+02
+ +
+ * * oo +
+ o +
+ ** * +
-0.1051E+04+ * + 0.1087E+02
+ * o o * +
+ * o o ooo o +
+ o oo oo oo ooo ooo oooo * +
+ * * oo oo * o * +
-0.1056E+04+ o o o* oo * * * * + 0.1028E+02
+ ** o * o o * +
+* o oo o oo +
+ * o ooo o * * +
+ * * * * * * * +
-0.1060E+04+ * * * * * * + 0.9702E+01
+ * * ** * * * +
+ o * * * +
+ @o * * * * *+
+ o @ * * * +
-0.1065E+04+ o o o * * * + 0.9119E+01
+ * oo o o * * +
+ o o *** * * +
+ o * +
+ * +
-0.1070E+04+ * + 0.8536E+01
+ * +
+ * * * +
+ * * +
+ +
-0.1075E+04+ * + 0.7953E+01
+ * * ** * * +
+ * +
+ * +
+ * * * +
-0.1080E+04+ o ** + 0.7370E+01
+ * * +
+ +
+ * +
+ o +
-0.1085E+04+o * + 0.6787E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
TI integrand block avg: * TI integrand running avg: o
+ * +
+ +
+ +
+ +
0.9774E+01+ + 0.9774E+01
+ * * +
+ * +
+ * +
+ +
0.8400E+01+ + 0.8400E+01
+ * +
+ +
+ * +
+ * +
0.7025E+01+ * * * + 0.7025E+01
+ +
+ * +
+ * +
+ * * +
0.5651E+01+ * * + 0.5651E+01
+ * * +
+ * * +
+ * * * +
+ * +
0.4276E+01+ * + 0.4276E+01
+ * * +
+ * * +
+ * * * +
+ * * +
0.2902E+01+ * * * o o o o*o o o o o ooo * + 0.2902E+01
+ * o o o o * o o o o o ooooo +
+ o o o o o @ o o o ooo * ooooo@+
+ oo oo * oooo * oo oo * +
+ * o * * ooooooooooo * +
0.1527E+01+ * * * * * + 0.1527E+01
+ * * * +
+ * * ** * * ** +
+ * * +
+ o * * * +
0.1529E+00+ * * * * + 0.1529E+00
+ * * +
+ * * * * * +
+ * +
+ +
-0.1222E+01+ * * * + -0.1222E+01
+ * +
+@ * * * * ** +
+ * +
+ * +
-0.2596E+01+ * * + -0.2596E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+03+ + 0.8750E+00
+ +
+ +
+ +
+o +
0.1600E+03+ + 0.7500E+00
+ +
+ +
+ +
+ +
0.1400E+03+ o + 0.6250E+00
+ +
+ +
+ o +
+ +
0.1200E+03+ + 0.5000E+00
+ o +
+ o o +
+ o +
+ +
0.1000E+03+ *+ 0.3750E+00
+ o **** +
+ * ***** +
+ ****** ** +
+ oo ** ***** +
0.8000E+02+ ***** ** + 0.2500E+00
+ *** +
+ o ** +
+ **** +
+ o ** +
0.6000E+02+ **** + 0.1250E+00
+ oo o o oo o **** o +
+ oo o o o o @** ooo o o +
+ o o o o *@@ o ooo oo oo o +
+ oo o o o @** oo o o o o o o o+
0.4000E+02+ o o@@@ o o o oo o oo + 0.0000E+00
+ ***** oo o o +
+ ********* o o ooo o o o o +
+ ** o o oo o o o +
+ **** o oo +
0.2000E+02+ ** o o + -0.1250E+00
+ ** +
+ *** +
+ *** +
+ *** +
0.0000E+00+*** + -0.2500E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Checkpoint file is saved on file NO_ti.21.ckp at Nmc= 10000000
+++++ Run number is incremented to 22
+++++ Closing unit 11
+++++ UNFORMATTED file NO_ti.22.ckp as unit 11, Mode=NEW, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.22.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.22.crd in MMC ascii format at Nmc= 10000000 ( 108 solvent molecules 328 atoms)
Current coordinates are saved on file NO_ti.22.crd
Date: Tue May 25 14:32:57 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 3 minutes, 0 seconds
Checkpoint file was saved after running 0 days 0 hours and 3 minutes
===== STRONG WARNING: Checkpoint file saving interval is very short ( 0.8 minutes)
Checkpoint file was saved at every 5000000 MC step, requiring 0.8 minutes
The CHKP key can override the default saving frequency
MMC> Input line 58 : FILE NO_ti 30
Name read:NO_ti
Integer number read: 30
+++++ Closing and deleting unit 11 (file was empty)
+++++ Closing unit 10
----- WARNING: New file name root was read: NO_ti - all open files are closed
MMC> Input line 59 : !Set lambda to the 3rd quadrature points
MMC> Input line 60 : FREE TICA NOMX
Integer default set to 0
Integer default set to 0
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
Real default set to 0.000000
rectype 5 : 4.00 3.00 2.00 0 0.88730 0.00000 0.00000 0.00000 0.00000
MMC> Input line 62 : CNFG READ ASCI NOFX 22
Integer number read: 22
Integer default set to 0
+++++ FORMATTED file NO_ti.22.crd as unit 10, Mode=OLD, type= 2 has been opened
Random seed set to 22790.*2^48 + 12097.*2^32 + 24054.*2^16 + 11613. Scrambler seed= 17821
Configuration read from file NO_ti.22.crd with 108 solvent molecules
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.30.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.30.crd in MMC ascii format at Nmc= 10000000 ( 108 solvent molecules 328 atoms)
MMC> Input line 63 : RUNS 2000000 100000 100000 500000 100000
Integer number read: 2000000
Integer number read: 100000
Integer number read: 100000
Integer number read: 500000
Integer number read: 100000
+++++ UNFORMATTED file NO_ti.30.ckp as unit 11, Mode=OLD, type= 1 has been opened
----- WARNING: the first three solute atoms are on the same line - two-atom algorithm will be used
Check if solute atoms should be rearranged
Maximum difference between solute coordinates on file NO_ti.30.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 5 was reset into the cell (COM= 1.04923 -7.32933 -5.76214)
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Excess Helmholtz free energy of solvation of NO in water
TITL: Calculated by three-point Gaussian quadrature
FILE: Run number=30
Estimated memory use: over 1446.3 Mb
Checkpoint file=NO_ti.30.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 2000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=22790.*2^48 + 12097.*2^32 + 24054.*2^16 + 11613. Scrambler seed= 17821
FIXD: Accumulated round-off errors in energy and geometry are eliminated at every 2500000 steps
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 4 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.37 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file NO_ti.30.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE TICA: Energy coupling parameter integration at E = P(0.88730)*E1 + P(0.11270)*E0
3-point Gaussian quadrature - quadrature point # 3
FREE TICA: TI exponents are set to 1.0 for similar groups with tolerance for epsilon=0.00000 sigma=0.00000 q=0.00000 xyz^2=0.00000
FREE: Coupling parameter value=0.887298 Exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 A Solvent rotation angle= 35.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
----- WARNING: solvent-solvent interactions are treated under minimum image PBC
- Setting the preprocessor variable NN to "F" would make the program faster
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 14.74000 A
Unit cell edge in the y direction= 14.74000 A
Unit cell edge in the z direction= 14.74000 A
Radius of the cells inscribed sphere= 7.37000 A
Radius of the cells circumscribed sphere= 12.76521 A
The volume of the simulation cell= 3202.52417 A**3
Density= 1.016637 g/ml
TEMP: Temperature= 298.0000 Kelvin
MOLD: Solute molecules were defined from input
SLTA: Solute: number of atoms= 4 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 4 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 3
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 Du CHRM DUM -0.570 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
2 Du CHRM DUM GM 0.580 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
................................................................................................
3 N CHRM N/NO Cl- 0.570 0.000 0.000 0.028 0.170 3.250 2 2 SLTEN/NO 1.550
4 O CHRM O/NO Cl- GM -0.580 0.000 0.000 -0.028 0.159 3.120 2 2 SLTEO/NO 1.520
Centers of mass and total masses for the solute copies:
Center of mass: 0.00500 0.00000 0.00000 Mass= 0.00002 a.m.u.
Center of mass: -0.04319 0.00000 0.00000 Mass= 30.00610 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 0.0000 0.0000 0.0000 absolute value= 0.0000 A*electron Total charge= 0.0000 electron
Dipole moment components: 0.0322 0.0000 0.0000 absolute value= 0.0322 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 2 0.00000 1.15 2 SLTE 3 - 4 0.00000 1.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 2 0.00000 0 1.15 3 - 4 0.00000 0 1.15
Number of O - N bonds= 1
Total number of bonds= 1
The number of N atoms in the solute= 1
The number of O atoms in the solute= 1
The number of Du atoms in the solute= 2
NSLV: Number of solvents= 108 Number of atoms= 328
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 0.623 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.10591694E+04 -.16068960E+01 -.10575625E+04 0.00000000E+00 0.00000000E+00 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.12445072E+03 -.29350250E+02 0.15380096E+03
Solute-solvent energy terms: 0.59237E+01 (1/r**12) -0.75235E+01 (1/r**6) -0.70831E-02 (1/r) Solvent energy/molec= -9.792 kcal/mol
Full self test passed (is= 109 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 100000 E=-.1060391E+04 <E>= -1063.48 Emn= -1097.2 ( 74K) Emx= -1021.7 ( 19K) Us= -2.09 a=0.33 m= 100 MOV A
E0,E1= 0.000000E+00 -0.255273E+01 <E0>,<E1>= 0.0000000E+00-0.2207905E+01 <Us(12,6,1)>= 4.3041 -6.4138 0.0233
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1063.47854 kcal/mol
Standard deviation = 11.42446 Range= 75.563 kcal/mol
Constant volume excess heat capacity= 6.79 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.40366E+01 kcal/mol
Solute-solvent energy= -2.0864 SD= 0.6417 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.0687 SD= 0.64 kcal/mol Correlation coefficient= 0.99971
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.0671 kcal/mol
Solute-solvent energy contributions: 0.43041E+01 (1/r**12) -0.64138E+01 (1/r**6) 0.23260E-01 (1/r) kcal/mol
Pressure= 0.960854E+03 atm Virial sum= 0.590041E+02 kcal/mol/A Solute virial sum= -0.100943E-08 kcal/mol/A
Virial sum components= 0.257442E+02 0.404904E+01 0.292108E+02
Solute virial sum components: 0.268410E-09 -0.118803E-08 -0.898114E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.46984E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.22079E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 100000 is -.222977E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.403353 -21.685547 0.052429 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 555
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.621 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.201 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 9 (for solvent 34)
The smallest, largest and mean solvent acceptance rates= 0.22222 0.45937 0.32509
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.176522 A ; 7.71277 degrees
The total displacement of the solvent system= 13.601551 A
The average solvent displacement square= 1.697268 A**2
The average total solvent displacement= 1.153746 A SD= 0.605092 A
The minimum and maximum total solvent displacements= 0.174244 3.373546 A
Average translational correlation between successive solvent moves= -0.12922
The acceptance-rate * average displacement**2= 0.010130 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.087642 A
Number of crossing to neighboring cells in the current run:
0 83440 82740 82171 289 324 81473 352 320 80200
266 268 227 0 0 220 0 1 80524 276
246 234 1 1 202 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.31817 0.99953 ( -18.23 57.27 deg)
Average solvent orientational correlation between start and end= 0.68877 +/- 0.30600 ( 39.46 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8837E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1536E+02 0.1626E+02 0.1559E+02
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2522E+07 kcal/mol
The oldest position is 1427 configurations old for solvent 104 probability of getting stuck= 0.359E+00
N= 200000 E=-.1089672E+04 <E>= -1068.42 Emn= -1104.3 ( 189K) Emx= -1021.7 ( 19K) Us= -2.11 a=0.32 m= 96 MOV A
E0,E1= 0.000000E+00 -0.182977E+01 <E0>,<E1>= 0.0000000E+00-0.2251077E+01 <Us(12,6,1)>= 4.1967 -6.3051 0.0031
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.42161 kcal/mol
Standard deviation = 12.14831 Range= 82.641 kcal/mol
Constant volume excess heat capacity= 7.67 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.40366E+01 kcal/mol
Solute-solvent energy= -2.1052 SD= 0.7389 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.0852 SD= 0.74 kcal/mol Correlation coefficient= 0.99973
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.0824 kcal/mol
Solute-solvent energy contributions: 0.41967E+01 (1/r**12) -0.63051E+01 (1/r**6) 0.31374E-02 (1/r) kcal/mol
Pressure= 0.104048E+04 atm Virial sum= 0.478484E+02 kcal/mol/A Solute virial sum= -0.490883E-09 kcal/mol/A
Virial sum components= 0.106142E+02 0.127144E+02 0.245199E+02
Solute virial sum components: -0.627027E-10 -0.165351E-09 -0.262829E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.47248E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.22511E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 200000 is -.239167E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.919214 -21.317951 0.007072 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1165
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.597 at stepsize 0.03 max/2 at 0.21 max/3 at 0.28 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.159 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 108)
The smallest, largest and mean solvent acceptance rates= 0.22877 0.43632 0.32325
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.087815 A ; 3.84145 degrees
The total displacement of the solvent system= 20.149771 A
The average solvent displacement square= 3.724892 A**2
The average total solvent displacement= 1.719666 A SD= 0.876152 A
The minimum and maximum total solvent displacements= 0.315282 4.552446 A
Average translational correlation between successive solvent moves= -0.13069
The acceptance-rate * average displacement**2= 0.002493 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.043402 A
Number of crossing to neighboring cells in the current run:
0 83845 83100 82443 289 324 81801 352 320 80406
266 268 228 0 0 221 0 1 80744 276
246 235 1 1 202 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.64297 0.99703 ( -36.84 57.13 deg)
Average solvent orientational correlation between start and end= 0.54426 +/- 0.40100 ( 31.18 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4408E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7746E+01 0.7713E+01 0.7910E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1258E+07 kcal/mol
The oldest position is 2467 configurations old for solvent 108 probability of getting stuck= 0.136E-01
N= 300000 E=-.1087881E+04 <E>= -1069.21 Emn= -1104.3 ( 189K) Emx= -1021.7 ( 19K) Us= -2.07 a=0.32 m= 8 MOV A
E0,E1= 0.000000E+00 -0.352368E+01 <E0>,<E1>= 0.0000000E+00-0.2169421E+01 <Us(12,6,1)>= 4.3648 -6.4159 -0.0211
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.21126 kcal/mol
Standard deviation = 11.97401 Range= 82.641 kcal/mol
Constant volume excess heat capacity= 7.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.44085E+01 kcal/mol
Solute-solvent energy= -2.0723 SD= 0.8149 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.0524 SD= 0.81 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.0515 kcal/mol
Solute-solvent energy contributions: 0.43648E+01 (1/r**12) -0.64159E+01 (1/r**6) -0.21126E-01 (1/r) kcal/mol
Pressure= 0.796403E+03 atm Virial sum= 0.820445E+02 kcal/mol/A Solute virial sum= -0.277109E-10 kcal/mol/A
Virial sum components= 0.179503E+02 0.229505E+02 0.411437E+02
Solute virial sum components: 0.162267E-11 0.325788E-10 -0.619123E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.44135E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.21694E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 300000 is -.206350E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.676617 -21.692495 -0.047618 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1763
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.582 at stepsize 0.06 max/2 at 0.21 max/3 at 0.28 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.159 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 104)
The smallest, largest and mean solvent acceptance rates= 0.25187 0.41949 0.32461
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.059315 A ; 2.59087 degrees
The total displacement of the solvent system= 19.908525 A
The average solvent displacement square= 3.636233 A**2
The average total solvent displacement= 1.669906 A SD= 0.920678 A
The minimum and maximum total solvent displacements= 0.124282 5.017283 A
Average translational correlation between successive solvent moves= -0.13020
The acceptance-rate * average displacement**2= 0.001142 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.029394 A
Number of crossing to neighboring cells in the current run:
0 84228 83509 82762 289 328 82119 352 324 80565
266 268 229 0 0 221 0 1 80963 276
246 236 1 1 206 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99641 0.99610 ( -57.09 57.07 deg)
Average solvent orientational correlation between start and end= 0.53344 +/- 0.43532 ( 30.56 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2932E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5303E+01 0.5468E+01 0.5126E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8367E+06 kcal/mol
The oldest position is 1651 configurations old for solvent 104 probability of getting stuck= 0.185E+00
N= 400000 E=-.1106572E+04 <E>= -1074.69 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.26 a=0.32 m= 11 MOV R
E0,E1= 0.000000E+00 -0.386390E+01 <E0>,<E1>= 0.0000000E+00-0.2436294E+01 <Us(12,6,1)>= 4.3269 -6.5483 -0.0339
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1074.69456 kcal/mol
Standard deviation = 15.59150 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 12.64 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2553 SD= 0.8358 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2355 SD= 0.84 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2352 kcal/mol
Solute-solvent energy contributions: 0.43269E+01 (1/r**12) -0.65483E+01 (1/r**6) -0.33948E-01 (1/r) kcal/mol
Pressure= 0.836105E+03 atm Virial sum= 0.764821E+02 kcal/mol/A Solute virial sum= -0.378576E-10 kcal/mol/A
Virial sum components= 0.111201E+02 0.283039E+02 0.370580E+02
Solute virial sum components: 0.140980E-10 -0.737360E-11 -0.445821E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.51345E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24363E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 400000 is -.271067E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.505859 -22.140015 -0.076520 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2337
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.600 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.159 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 49)
The smallest, largest and mean solvent acceptance rates= 0.26105 0.39761 0.32326
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.043315 A ; 1.89585 degrees
The total displacement of the solvent system= 21.328056 A
The average solvent displacement square= 4.173265 A**2
The average total solvent displacement= 1.784472 A SD= 0.994448 A
The minimum and maximum total solvent displacements= 0.427964 5.457328 A
Average translational correlation between successive solvent moves= -0.13205
The acceptance-rate * average displacement**2= 0.000607 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.021375 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.82533E-05 0.22419E-05 0.53703E-05
Number of crossing to neighboring cells in the current run:
0 84687 83816 83070 291 329 82440 354 327 81009
280 276 231 0 0 223 0 1 81340 282
250 238 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99044 0.99994 ( -56.75 57.29 deg)
Average solvent orientational correlation between start and end= 0.44097 +/- 0.49397 ( 25.27 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2327E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4081E+01 0.4014E+01 0.4052E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6641E+06 kcal/mol
The oldest position is 2519 configurations old for solvent 83 probability of getting stuck= 0.924E-02
N= 500000 E=-.1074257E+04 <E>= -1076.77 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.39 a=0.32 m= 31 MOV A
E0,E1= 0.000000E+00 -0.119214E+01 <E0>,<E1>= 0.0000000E+00-0.2646082E+01 <Us(12,6,1)>= 4.2666 -6.6238 -0.0374
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1076.77029 kcal/mol
Standard deviation = 16.00139 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.31 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.3946 SD= 0.8317 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3742 SD= 0.83 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3736 kcal/mol
Solute-solvent energy contributions: 0.42666E+01 (1/r**12) -0.66238E+01 (1/r**6) -0.37416E-01 (1/r) kcal/mol
Pressure= 0.971188E+03 atm Virial sum= 0.575562E+02 kcal/mol/A Solute virial sum= -0.967035E-10 kcal/mol/A
Virial sum components= 0.729293E+01 0.252566E+02 0.250067E+02
Solute virial sum components: 0.129094E-10 -0.109727E-09 0.114396E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56530E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26461E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 500000 is -.324565E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.234030 -22.395340 -0.084337 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2919
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.592 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 59)
The smallest, largest and mean solvent acceptance rates= 0.25388 0.39174 0.32160
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.034521 A ; 1.50594 degrees
The total displacement of the solvent system= 24.216227 A
The average solvent displacement square= 5.380051 A**2
The average total solvent displacement= 2.029977 A SD= 1.122161 A
The minimum and maximum total solvent displacements= 0.212377 5.916581 A
Average translational correlation between successive solvent moves= -0.13185
The acceptance-rate * average displacement**2= 0.000383 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.016996 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.92070E-05 0.55172E-05 0.12068E-04
Number of crossing to neighboring cells in the current run:
0 85016 84147 83298 291 329 82714 360 328 81324
280 276 231 0 0 223 0 1 81548 282
254 239 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99611 0.99740 ( -57.07 57.15 deg)
Average solvent orientational correlation between start and end= 0.35937 +/- 0.55728 ( 20.59 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1856E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3298E+01 0.3207E+01 0.3266E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5297E+06 kcal/mol
The oldest position is 2060 configurations old for solvent 59 probability of getting stuck= 0.662E-01
N= 600000 E=-.1073162E+04 <E>= -1075.12 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.45 a=0.32 m= 41 MOV R
E0,E1= 0.000000E+00 -0.335558E+01 <E0>,<E1>= 0.0000000E+00-0.2706247E+01 <Us(12,6,1)>= 4.3638 -6.7707 -0.0426
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1075.12378 kcal/mol
Standard deviation = 16.18788 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.62 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.4496 SD= 0.8155 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4312 SD= 0.82 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4311 kcal/mol
Solute-solvent energy contributions: 0.43638E+01 (1/r**12) -0.67707E+01 (1/r**6) -0.42596E-01 (1/r) kcal/mol
Pressure= 0.989675E+03 atm Virial sum= 0.549661E+02 kcal/mol/A Solute virial sum= -0.253630E-10 kcal/mol/A
Virial sum components= 0.360052E+01 0.249330E+02 0.264325E+02
Solute virial sum components: 0.227182E-11 -0.169886E-10 -0.106463E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58207E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.27063E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 600000 is -.331609E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.672159 -22.892231 -0.096013 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3529
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.596 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.194 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 30)
The smallest, largest and mean solvent acceptance rates= 0.27216 0.37990 0.32177
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.029483 A ; 1.28554 degrees
The total displacement of the solvent system= 26.539557 A
The average solvent displacement square= 6.461909 A**2
The average total solvent displacement= 2.245151 A SD= 1.192143 A
The minimum and maximum total solvent displacements= 0.375351 7.214086 A
Average translational correlation between successive solvent moves= -0.13128
The acceptance-rate * average displacement**2= 0.000280 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.014529 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.68425E-05 0.94189E-05 0.11443E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.72179E-05 0.96838E-05 0.11443E-04
Number of crossing to neighboring cells in the current run:
0 85371 84484 83422 291 329 82811 360 328 81549
280 280 231 0 0 223 0 1 81857 283
256 239 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99834 0.99864 ( -57.20 57.22 deg)
Average solvent orientational correlation between start and end= 0.28158 +/- 0.56203 ( 16.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1463E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2675E+01 0.2480E+01 0.2437E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4175E+06 kcal/mol
The oldest position is 1629 configurations old for solvent 70 probability of getting stuck= 0.276E+00
N= 700000 E=-.1071182E+04 <E>= -1074.02 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.39 a=0.32 m= 92 MOV R
E0,E1= 0.000000E+00 -0.277480E+01 <E0>,<E1>= 0.0000000E+00-0.2579422E+01 <Us(12,6,1)>= 4.6125 -6.9676 -0.0368
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1074.01785 kcal/mol
Standard deviation = 15.95540 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.3919 SD= 0.8150 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3750 SD= 0.81 kcal/mol Correlation coefficient= 0.99982
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3742 kcal/mol
Solute-solvent energy contributions: 0.46125E+01 (1/r**12) -0.69676E+01 (1/r**6) -0.36755E-01 (1/r) kcal/mol
Pressure= 0.104428E+04 atm Virial sum= 0.473153E+02 kcal/mol/A Solute virial sum= -0.324579E-10 kcal/mol/A
Virial sum components= -0.252220E+01 0.250935E+02 0.247440E+02
Solute virial sum components: -0.648679E-11 -0.127352E-10 -0.132359E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55723E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25794E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 700000 is -.284741E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 20.793343 -23.557901 -0.082848 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4130
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.592 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.159 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 93)
The smallest, largest and mean solvent acceptance rates= 0.27355 0.37862 0.32153
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.025107 A ; 1.10285 degrees
The total displacement of the solvent system= 28.260759 A
The average solvent displacement square= 7.327252 A**2
The average total solvent displacement= 2.409523 A SD= 1.233471 A
The minimum and maximum total solvent displacements= 0.544431 6.072154 A
Average translational correlation between successive solvent moves= -0.13100
The acceptance-rate * average displacement**2= 0.000203 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012372 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.72047E-05 0.92275E-05 0.97360E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.79130E-05 0.96707E-05 0.97360E-05
Number of crossing to neighboring cells in the current run:
0 85729 84854 83707 291 329 83141 362 330 81689
280 280 231 0 0 223 0 1 81990 283
256 241 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98738 0.99781 ( -56.57 57.17 deg)
Average solvent orientational correlation between start and end= 0.23735 +/- 0.55974 ( 13.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1271E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2322E+01 0.2250E+01 0.2192E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3627E+06 kcal/mol
The oldest position is 1672 configurations old for solvent 81 probability of getting stuck= 0.197E+00
N= 800000 E=-.1050069E+04 <E>= -1073.66 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.39 a=0.32 m= 92 MOV A
E0,E1= 0.000000E+00 -0.402332E+01 <E0>,<E1>= 0.0000000E+00-0.2582283E+01 <Us(12,6,1)>= 4.5758 -6.9327 -0.0317
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1073.65675 kcal/mol
Standard deviation = 16.20515 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.65 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.3887 SD= 0.8054 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3723 SD= 0.80 kcal/mol Correlation coefficient= 0.99982
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3719 kcal/mol
Solute-solvent energy contributions: 0.45758E+01 (1/r**12) -0.69327E+01 (1/r**6) -0.31741E-01 (1/r) kcal/mol
Pressure= 0.108588E+04 atm Virial sum= 0.414879E+02 kcal/mol/A Solute virial sum= 0.287603E-12 kcal/mol/A
Virial sum components= 0.270024E+01 0.202654E+02 0.185222E+02
Solute virial sum components: 0.102098E-11 -0.357461E-11 0.284123E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55734E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25823E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 800000 is -.288351E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 20.627888 -23.439848 -0.071545 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4716
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.597 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.159 Maximum of Pacc*|r|**2 at |r|= 0.312
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 105)
The smallest, largest and mean solvent acceptance rates= 0.27613 0.38075 0.32124
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.021885 A ; 0.96017 degrees
The total displacement of the solvent system= 32.038097 A
The average solvent displacement square= 9.416878 A**2
The average total solvent displacement= 2.725666 A SD= 1.409831 A
The minimum and maximum total solvent displacements= 0.613172 7.498910 A
Average translational correlation between successive solvent moves= -0.13089
The acceptance-rate * average displacement**2= 0.000154 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.010780 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94866E-05 0.13109E-04 0.14775E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.95524E-05 0.12434E-04 0.14775E-04
Number of crossing to neighboring cells in the current run:
0 86019 85114 84100 291 329 83580 362 330 81964
281 287 231 0 0 223 0 1 82315 284
258 241 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97286 0.99913 ( -55.74 57.25 deg)
Average solvent orientational correlation between start and end= 0.22614 +/- 0.57899 ( 12.96 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1150E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2064E+01 0.1931E+01 0.2026E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3283E+06 kcal/mol
The oldest position is 1651 configurations old for solvent 96 probability of getting stuck= 0.199E+00
N= 900000 E=-.1080876E+04 <E>= -1072.28 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.32 a=0.32 m= 1 MOV R
E0,E1= 0.000000E+00 -0.247413E+01 <E0>,<E1>= 0.0000000E+00-0.2460510E+01 <Us(12,6,1)>= 4.7055 -6.9973 -0.0279
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1072.27536 kcal/mol
Standard deviation = 16.16101 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.58 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.3197 SD= 0.8442 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3042 SD= 0.84 kcal/mol Correlation coefficient= 0.99984
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3037 kcal/mol
Solute-solvent energy contributions: 0.47055E+01 (1/r**12) -0.69973E+01 (1/r**6) -0.27898E-01 (1/r) kcal/mol
Pressure= 0.115870E+04 atm Virial sum= 0.312842E+02 kcal/mol/A Solute virial sum= -0.171051E-10 kcal/mol/A
Virial sum components= 0.212865E+01 0.156951E+02 0.134604E+02
Solute virial sum components: -0.116776E-11 -0.987714E-11 -0.606023E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53566E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24605E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 900000 is -.250825E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 21.212765 -23.658136 -0.062883 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5343
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.602 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.159 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 10)
The smallest, largest and mean solvent acceptance rates= 0.27816 0.37862 0.32135
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.019674 A ; 0.85470 degrees
The total displacement of the solvent system= 33.645943 A
The average solvent displacement square= 10.385775 A**2
The average total solvent displacement= 2.887815 A SD= 1.430489 A
The minimum and maximum total solvent displacements= 0.409790 7.503643 A
Average translational correlation between successive solvent moves= -0.13091
The acceptance-rate * average displacement**2= 0.000124 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.009693 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11249E-04 0.12425E-04 0.13080E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11673E-04 0.12582E-04 0.13861E-04
Number of crossing to neighboring cells in the current run:
0 86245 85436 84421 291 330 83914 362 331 82336
283 295 231 0 0 223 0 1 82645 284
263 241 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98864 0.99802 ( -56.64 57.18 deg)
Average solvent orientational correlation between start and end= 0.12673 +/- 0.59056 ( 7.26 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1015E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1747E+01 0.1771E+01 0.1754E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2896E+06 kcal/mol
The oldest position is 1469 configurations old for solvent 10 probability of getting stuck= 0.381E+00
N=1000000 E=-.1077427E+04 <E>= -1071.37 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.29 a=0.32 m= 44 MOV A
E0,E1= 0.000000E+00 -0.292308E+01 <E0>,<E1>= 0.0000000E+00-0.2413855E+01 <Us(12,6,1)>= 4.7268 -6.9851 -0.0319
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1071.37459 kcal/mol
Standard deviation = 15.94173 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2902 SD= 0.8418 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2750 SD= 0.84 kcal/mol Correlation coefficient= 0.99984
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2741 kcal/mol
Solute-solvent energy contributions: 0.47268E+01 (1/r**12) -0.69851E+01 (1/r**6) -0.31870E-01 (1/r) kcal/mol
Pressure= 0.118379E+04 atm Virial sum= 0.277688E+02 kcal/mol/A Solute virial sum= -0.184823E-11 kcal/mol/A
Virial sum components= 0.684842E+00 0.114143E+02 0.156696E+02
Solute virial sum components: 0.449895E-12 -0.280485E-11 0.506730E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.52431E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24139E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1000000 is -.238025E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 21.308720 -23.617132 -0.071836 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5957
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.608 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 106)
The smallest, largest and mean solvent acceptance rates= 0.27739 0.37379 0.32155
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.017715 A ; 0.77733 degrees
The total displacement of the solvent system= 35.144901 A
The average solvent displacement square= 11.331781 A**2
The average total solvent displacement= 3.059257 A SD= 1.404538 A
The minimum and maximum total solvent displacements= 0.743923 7.443156 A
Average translational correlation between successive solvent moves= -0.13094
The acceptance-rate * average displacement**2= 0.000101 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008730 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10994E-04 0.11903E-04 0.13348E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11656E-04 0.12463E-04 0.12982E-04
Number of crossing to neighboring cells in the current run:
0 86657 85808 84727 291 330 84161 362 331 82589
283 296 232 0 0 226 0 1 82981 284
263 241 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98107 0.99151 ( -56.21 56.81 deg)
Average solvent orientational correlation between start and end= 0.15323 +/- 0.55184 ( 8.78 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8752E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1539E+01 0.1525E+01 0.1512E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2498E+06 kcal/mol
The oldest position is 2270 configurations old for solvent 106 probability of getting stuck= 0.311E-01
N=1100000 E=-.1068372E+04 <E>= -1072.07 Emn= -1121.9 ( 377K) Emx= -1021.7 ( 19K) Us= -2.29 a=0.32 m= 95 MOV R
E0,E1= 0.000000E+00 -0.205436E+01 <E0>,<E1>= 0.0000000E+00-0.2446207E+01 <Us(12,6,1)>= 4.5475 -6.8102 -0.0268
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1072.07483 kcal/mol
Standard deviation = 15.96924 Range= 100.264 kcal/mol
Constant volume excess heat capacity= 13.26 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2895 SD= 0.8149 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2748 SD= 0.81 kcal/mol Correlation coefficient= 0.99983
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2739 kcal/mol
Solute-solvent energy contributions: 0.45475E+01 (1/r**12) -0.68102E+01 (1/r**6) -0.26769E-01 (1/r) kcal/mol
Pressure= 0.117840E+04 atm Virial sum= 0.285243E+02 kcal/mol/A Solute virial sum= -0.113713E-10 kcal/mol/A
Virial sum components= -0.517762E+00 0.114208E+02 0.176213E+02
Solute virial sum components: 0.508334E-12 -0.510414E-11 -0.677545E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.52885E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24462E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1100000 is -.258555E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 20.500349 -23.025560 -0.060338 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6530
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.605 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 95)
The smallest, largest and mean solvent acceptance rates= 0.27943 0.36866 0.32132
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.015874 A ; 0.69388 degrees
The total displacement of the solvent system= 35.772072 A
The average solvent displacement square= 11.739827 A**2
The average total solvent displacement= 3.104432 A SD= 1.449941 A
The minimum and maximum total solvent displacements= 0.553805 8.075887 A
Average translational correlation between successive solvent moves= -0.13118
The acceptance-rate * average displacement**2= 0.000081 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007818 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10129E-04 0.10600E-04 0.77432E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11143E-04 0.11385E-04 0.79148E-05
Number of crossing to neighboring cells in the current run:
0 87237 86261 85259 291 330 84517 363 332 83022
288 300 232 0 0 227 0 1 83362 286
267 241 1 1 212 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97242 0.99949 ( -55.72 57.27 deg)
Average solvent orientational correlation between start and end= 0.16414 +/- 0.54303 ( 9.40 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8101E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1428E+01 0.1436E+01 0.1426E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2312E+06 kcal/mol
The oldest position is 2590 configurations old for solvent 15 probability of getting stuck= 0.989E-02
N=1200000 E=-.1060883E+04 <E>= -1070.90 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.27 a=0.32 m= 60 MOV A
E0,E1= 0.000000E+00 -0.171662E+01 <E0>,<E1>= 0.0000000E+00-0.2434443E+01 <Us(12,6,1)>= 4.4864 -6.7358 -0.0238
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1070.89698 kcal/mol
Standard deviation = 16.51535 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 14.18 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2732 SD= 0.8132 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2589 SD= 0.81 kcal/mol Correlation coefficient= 0.99983
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2577 kcal/mol
Solute-solvent energy contributions: 0.44864E+01 (1/r**12) -0.67358E+01 (1/r**6) -0.23761E-01 (1/r) kcal/mol
Pressure= 0.113622E+04 atm Virial sum= 0.344337E+02 kcal/mol/A Solute virial sum= -0.119694E-10 kcal/mol/A
Virial sum components= 0.521210E+01 0.106838E+02 0.185379E+02
Solute virial sum components: -0.450749E-11 -0.450850E-12 -0.701104E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.52451E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24344E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1200000 is -.260260E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 20.225082 -22.774126 -0.053557 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7138
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.608 at stepsize 0.03 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 77)
The smallest, largest and mean solvent acceptance rates= 0.28250 0.37028 0.32200
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.015030 A ; 0.66215 degrees
The total displacement of the solvent system= 37.195271 A
The average solvent displacement square= 12.692552 A**2
The average total solvent displacement= 3.251739 A SD= 1.455592 A
The minimum and maximum total solvent displacements= 0.842523 8.958159 A
Average translational correlation between successive solvent moves= -0.13085
The acceptance-rate * average displacement**2= 0.000073 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007413 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10649E-04 0.10384E-04 0.81892E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10992E-04 0.10511E-04 0.79053E-05
Number of crossing to neighboring cells in the current run:
0 87673 86685 85648 291 330 85000 363 332 83430
288 300 237 0 0 234 0 1 83825 286
267 246 1 1 223 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99752 0.96760 ( -57.15 55.44 deg)
Average solvent orientational correlation between start and end= 0.23732 +/- 0.52658 ( 13.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7168E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1334E+01 0.1236E+01 0.1284E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2046E+06 kcal/mol
The oldest position is 2574 configurations old for solvent 77 probability of getting stuck= 0.966E-02
N=1300000 E=-.1055697E+04 <E>= -1068.84 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.27 a=0.32 m= 38 MOV A
E0,E1= 0.000000E+00 -0.344475E+01 <E0>,<E1>= 0.0000000E+00-0.2448681E+01 <Us(12,6,1)>= 4.3883 -6.6348 -0.0242
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.84081 kcal/mol
Standard deviation = 17.74923 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 16.38 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2707 SD= 0.7967 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2559 SD= 0.80 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2548 kcal/mol
Solute-solvent energy contributions: 0.43883E+01 (1/r**12) -0.66348E+01 (1/r**6) -0.24215E-01 (1/r) kcal/mol
Pressure= 0.112036E+04 atm Virial sum= 0.366561E+02 kcal/mol/A Solute virial sum= 0.120440E-11 kcal/mol/A
Virial sum components= 0.833408E+01 0.108026E+02 0.175194E+02
Solute virial sum components: 0.229016E-12 0.208611E-12 0.766772E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.52712E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24487E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1300000 is -.270430E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.782970 -22.432690 -0.054582 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7786
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.607 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.28152 0.36986 0.32268
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013933 A ; 0.60942 degrees
The total displacement of the solvent system= 40.474560 A
The average solvent displacement square= 15.029266 A**2
The average total solvent displacement= 3.551704 A SD= 1.553919 A
The minimum and maximum total solvent displacements= 0.517804 8.052929 A
Average translational correlation between successive solvent moves= -0.13049
The acceptance-rate * average displacement**2= 0.000063 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006882 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12062E-04 0.12239E-04 0.11609E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11410E-04 0.11275E-04 0.10648E-04
Number of crossing to neighboring cells in the current run:
0 88103 87080 85916 292 330 85308 364 334 83828
288 300 238 0 0 234 0 1 84155 286
267 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97991 0.99864 ( -56.14 57.22 deg)
Average solvent orientational correlation between start and end= 0.13208 +/- 0.56616 ( 7.57 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6652E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1218E+01 0.1228E+01 0.1089E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1898E+06 kcal/mol
The oldest position is 1787 configurations old for solvent 36 probability of getting stuck= 0.135E+00
N=1400000 E=-.1064596E+04 <E>= -1066.90 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.28 a=0.32 m= 76 MOV R
E0,E1= 0.000000E+00 -0.398767E+01 <E0>,<E1>= 0.0000000E+00-0.2470333E+01 <Us(12,6,1)>= 4.3105 -6.5663 -0.0196
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.89851 kcal/mol
Standard deviation = 18.70869 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 18.20 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2754 SD= 0.7876 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2606 SD= 0.79 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2598 kcal/mol
Solute-solvent energy contributions: 0.43105E+01 (1/r**12) -0.65663E+01 (1/r**6) -0.19583E-01 (1/r) kcal/mol
Pressure= 0.108281E+04 atm Virial sum= 0.419178E+02 kcal/mol/A Solute virial sum= -0.625265E-13 kcal/mol/A
Virial sum components= 0.865292E+01 0.137242E+02 0.195408E+02
Solute virial sum components: -0.110788E-11 0.477629E-12 0.567727E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.52943E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24703E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1400000 is -.281321E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.432001 -22.201067 -0.044140 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8455
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.613 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.180 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 44)
The smallest, largest and mean solvent acceptance rates= 0.28406 0.37285 0.32354
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013069 A ; 0.57370 degrees
The total displacement of the solvent system= 41.822704 A
The average solvent displacement square= 16.047144 A**2
The average total solvent displacement= 3.667086 A SD= 1.612335 A
The minimum and maximum total solvent displacements= 1.201237 8.139380 A
Average translational correlation between successive solvent moves= -0.12995
The acceptance-rate * average displacement**2= 0.000055 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006468 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11874E-04 0.12457E-04 0.11788E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11582E-04 0.11480E-04 0.12720E-04
Number of crossing to neighboring cells in the current run:
0 88562 87489 86216 292 330 85658 364 334 84194
288 300 238 0 0 235 0 1 84623 286
267 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98175 0.98796 ( -56.25 56.61 deg)
Average solvent orientational correlation between start and end= 0.12344 +/- 0.59531 ( 7.07 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6167E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1145E+01 0.1083E+01 0.1058E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1760E+06 kcal/mol
The oldest position is 1608 configurations old for solvent 44 probability of getting stuck= 0.267E+00
N=1500000 E=-.1071883E+04 <E>= -1066.26 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.30 a=0.32 m= 34 MOV R
E0,E1= 0.000000E+00 -0.289212E+01 <E0>,<E1>= 0.0000000E+00-0.2502635E+01 <Us(12,6,1)>= 4.2972 -6.5811 -0.0114
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.25749 kcal/mol
Standard deviation = 18.54464 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 17.88 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2954 SD= 0.7776 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2813 SD= 0.78 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2809 kcal/mol
Solute-solvent energy contributions: 0.42972E+01 (1/r**12) -0.65811E+01 (1/r**6) -0.11400E-01 (1/r) kcal/mol
Pressure= 0.105971E+04 atm Virial sum= 0.451534E+02 kcal/mol/A Solute virial sum= -0.664921E-11 kcal/mol/A
Virial sum components= 0.122312E+02 0.138544E+02 0.190678E+02
Solute virial sum components: -0.396648E-11 -0.101406E-11 -0.166867E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53533E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25026E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1500000 is -.290490E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.371902 -22.251110 -0.025696 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9103
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 16 c= 4.2 7.0 -5.0 Eb= -17.211 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 16)
The smallest, largest and mean solvent acceptance rates= 0.28683 0.37575 0.32412
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012071 A ; 0.52823 degrees
The total displacement of the solvent system= 44.452179 A
The average solvent displacement square= 18.128405 A**2
The average total solvent displacement= 3.883624 A SD= 1.745242 A
The minimum and maximum total solvent displacements= 1.078947 9.102324 A
Average translational correlation between successive solvent moves= -0.12984
The acceptance-rate * average displacement**2= 0.000047 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005980 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12748E-04 0.13501E-04 0.13593E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12099E-04 0.12291E-04 0.14069E-04
Number of crossing to neighboring cells in the current run:
0 89123 87943 86547 292 330 85995 364 335 84504
289 300 238 0 0 235 0 1 84836 286
267 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95863 0.98680 ( -54.93 56.54 deg)
Average solvent orientational correlation between start and end= 0.09101 +/- 0.55340 ( 5.21 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5705E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9922E+00 0.1006E+01 0.9978E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1628E+06 kcal/mol
The oldest position is 3644 configurations old for solvent 16 probability of getting stuck= 0.179E-03
N=1600000 E=-.1039236E+04 <E>= -1065.95 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.31 a=0.32 m= 15 MOV A
E0,E1= 0.000000E+00 -0.259609E+01 <E0>,<E1>= 0.0000000E+00-0.2539243E+01 <Us(12,6,1)>= 4.2546 -6.5647 -0.0047
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.94654 kcal/mol
Standard deviation = 18.23536 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 17.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.3148 SD= 0.7721 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3012 SD= 0.77 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3011 kcal/mol
Solute-solvent energy contributions: 0.42546E+01 (1/r**12) -0.65647E+01 (1/r**6) -0.46813E-02 (1/r) kcal/mol
Pressure= 0.104779E+04 atm Virial sum= 0.468233E+02 kcal/mol/A Solute virial sum= -0.445516E-11 kcal/mol/A
Virial sum components= 0.120115E+02 0.134833E+02 0.213285E+02
Solute virial sum components: -0.128880E-11 0.102534E-11 -0.419170E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.54376E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25392E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1600000 is -.302608E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.179966 -22.195492 -0.010552 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9759
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 23)
The smallest, largest and mean solvent acceptance rates= 0.29156 0.37277 0.32440
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011170 A ; 0.48835 degrees
The total displacement of the solvent system= 44.965992 A
The average solvent displacement square= 18.549913 A**2
The average total solvent displacement= 3.872867 A SD= 1.884360 A
The minimum and maximum total solvent displacements= 0.483654 9.730702 A
Average translational correlation between successive solvent moves= -0.12956
The acceptance-rate * average displacement**2= 0.000040 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005538 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11973E-04 0.11416E-04 0.13620E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12108E-04 0.12080E-04 0.14679E-04
Number of crossing to neighboring cells in the current run:
0 89361 88230 86844 292 330 86341 364 335 84921
289 300 238 0 0 235 0 1 85230 286
267 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98531 0.97445 ( -56.45 55.83 deg)
Average solvent orientational correlation between start and end= 0.04236 +/- 0.54680 ( 2.43 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5460E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9657E+00 0.9710E+00 0.9365E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1558E+06 kcal/mol
The oldest position is 1629 configurations old for solvent 23 probability of getting stuck= 0.262E+00
N=1700000 E=-.1049823E+04 <E>= -1065.70 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.30 a=0.32 m= 81 MOV R
E0,E1= 0.000000E+00 -0.217183E+01 <E0>,<E1>= 0.0000000E+00-0.2512101E+01 <Us(12,6,1)>= 4.2903 -6.5947 0.0052
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.69602 kcal/mol
Standard deviation = 17.90339 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 16.67 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2992 SD= 0.7648 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2857 SD= 0.76 kcal/mol Correlation coefficient= 0.99981
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2855 kcal/mol
Solute-solvent energy contributions: 0.42903E+01 (1/r**12) -0.65947E+01 (1/r**6) 0.51802E-02 (1/r) kcal/mol
Pressure= 0.104946E+04 atm Virial sum= 0.465899E+02 kcal/mol/A Solute virial sum= -0.542703E-11 kcal/mol/A
Virial sum components= 0.120401E+02 0.131859E+02 0.213639E+02
Solute virial sum components: -0.168464E-12 -0.461432E-11 -0.644242E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53788E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25121E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1700000 is -.294442E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.340952 -22.297047 0.011676 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10472
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 73)
The smallest, largest and mean solvent acceptance rates= 0.29295 0.37065 0.32457
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010466 A ; 0.45535 degrees
The total displacement of the solvent system= 48.185760 A
The average solvent displacement square= 21.301538 A**2
The average total solvent displacement= 4.187680 A SD= 1.940328 A
The minimum and maximum total solvent displacements= 0.434185 11.099940 A
Average translational correlation between successive solvent moves= -0.12922
The acceptance-rate * average displacement**2= 0.000036 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005192 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13268E-04 0.13205E-04 0.17218E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12622E-04 0.12930E-04 0.15911E-04
Number of crossing to neighboring cells in the current run:
0 89723 88546 87276 292 331 86775 364 337 85334
289 300 238 0 0 235 0 1 85835 286
268 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99285 0.96635 ( -56.89 55.37 deg)
Average solvent orientational correlation between start and end= 0.02179 +/- 0.59411 ( 1.25 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5322E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9640E+00 0.9471E+00 0.8623E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1519E+06 kcal/mol
The oldest position is 1773 configurations old for solvent 86 probability of getting stuck= 0.129E+00
N=1800000 E=-.1060652E+04 <E>= -1065.92 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.29 a=0.32 m= 22 MOV R
E0,E1= 0.000000E+00 -0.281954E+01 <E0>,<E1>= 0.0000000E+00-0.2498322E+01 <Us(12,6,1)>= 4.3216 -6.6271 0.0127
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.92127 kcal/mol
Standard deviation = 17.86576 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 16.60 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2927 SD= 0.7712 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2793 SD= 0.77 kcal/mol Correlation coefficient= 0.99982
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2792 kcal/mol
Solute-solvent energy contributions: 0.43216E+01 (1/r**12) -0.66271E+01 (1/r**6) 0.12728E-01 (1/r) kcal/mol
Pressure= 0.103223E+04 atm Virial sum= 0.490034E+02 kcal/mol/A Solute virial sum= -0.368523E-11 kcal/mol/A
Virial sum components= 0.142216E+02 0.140948E+02 0.206870E+02
Solute virial sum components: -0.254700E-11 -0.799411E-12 -0.338818E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53614E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24983E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1800000 is -.289565E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.482180 -22.406521 0.028690 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11063
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.615 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 16)
The smallest, largest and mean solvent acceptance rates= 0.29349 0.36965 0.32447
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009758 A ; 0.42501 degrees
The total displacement of the solvent system= 49.081516 A
The average solvent displacement square= 22.100874 A**2
The average total solvent displacement= 4.284808 A SD= 1.934242 A
The minimum and maximum total solvent displacements= 0.681211 11.791539 A
Average translational correlation between successive solvent moves= -0.12954
The acceptance-rate * average displacement**2= 0.000031 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004838 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13032E-04 0.13017E-04 0.15681E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12977E-04 0.13733E-04 0.15454E-04
Number of crossing to neighboring cells in the current run:
0 90042 88815 87784 297 353 87059 370 342 85752
289 300 238 0 0 235 0 1 86275 286
268 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99959 0.95309 ( -57.27 54.61 deg)
Average solvent orientational correlation between start and end= 0.02639 +/- 0.57951 ( 1.51 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4837E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8998E+00 0.8975E+00 0.8238E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1380E+06 kcal/mol
The oldest position is 1660 configurations old for solvent 36 probability of getting stuck= 0.185E+00
N=1900000 E=-.1068722E+04 <E>= -1065.57 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.29 a=0.33 m= 83 MOV R
E0,E1= 0.000000E+00 -0.418995E+01 <E0>,<E1>= 0.0000000E+00-0.2500869E+01 <Us(12,6,1)>= 4.3230 -6.6311 0.0135
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.56691 kcal/mol
Standard deviation = 17.80578 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 16.48 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2946 SD= 0.7709 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2812 SD= 0.77 kcal/mol Correlation coefficient= 0.99982
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2810 kcal/mol
Solute-solvent energy contributions: 0.43230E+01 (1/r**12) -0.66311E+01 (1/r**6) 0.13483E-01 (1/r) kcal/mol
Pressure= 0.989573E+03 atm Virial sum= 0.549804E+02 kcal/mol/A Solute virial sum= 0.400739E-12 kcal/mol/A
Virial sum components= 0.156798E+02 0.166245E+02 0.226761E+02
Solute virial sum components: 0.495562E-12 -0.168862E-12 0.740391E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53580E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25009E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1900000 is -.290124E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.488592 -22.420221 0.030391 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11723
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.617 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 80)
The smallest, largest and mean solvent acceptance rates= 0.29319 0.36813 0.32502
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009599 A ; 0.41979 degrees
The total displacement of the solvent system= 50.582047 A
The average solvent displacement square= 23.472876 A**2
The average total solvent displacement= 4.396736 A SD= 2.035089 A
The minimum and maximum total solvent displacements= 0.509627 13.430683 A
Average translational correlation between successive solvent moves= -0.12903
The acceptance-rate * average displacement**2= 0.000030 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004766 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13085E-04 0.13087E-04 0.14073E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13121E-04 0.13819E-04 0.14504E-04
Number of crossing to neighboring cells in the current run:
0 90326 88987 88086 302 353 87384 372 347 86116
292 301 238 0 0 235 0 1 86609 288
270 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97250 0.94490 ( -55.72 54.14 deg)
Average solvent orientational correlation between start and end= 0.02715 +/- 0.56508 ( 1.56 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4521E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8212E+00 0.8286E+00 0.7942E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1290E+06 kcal/mol
The oldest position is 1695 configurations old for solvent 19 probability of getting stuck= 0.183E+00
N=2000000 E=-.1094027E+04 <E>= -1065.62 Emn= -1121.9 ( 377K) Emx= -1004.8 (1182K) Us= -2.30 a=0.33 m= 46 MOV A
E0,E1= 0.000000E+00 0.215698E+01 <E0>,<E1>= 0.0000000E+00-0.2506154E+01 <Us(12,6,1)>= 4.3131 -6.6208 0.0103
Configuration read from file NO_ti.30.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.62406 kcal/mol
Standard deviation = 17.66959 Range= 117.130 kcal/mol
Constant volume excess heat capacity= 16.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54324E+01 kcal/mol
Solute-solvent energy= -2.2974 SD= 0.7656 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2837 SD= 0.77 kcal/mol Correlation coefficient= 0.99982
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2835 kcal/mol
Solute-solvent energy contributions: 0.43131E+01 (1/r**12) -0.66208E+01 (1/r**6) 0.10304E-01 (1/r) kcal/mol
Pressure= 0.100140E+04 atm Virial sum= 0.533231E+02 kcal/mol/A Solute virial sum= -0.145508E-10 kcal/mol/A
Virial sum components= 0.150241E+02 0.156309E+02 0.226681E+02
Solute virial sum components: -0.512961E-11 -0.384227E-11 -0.557889E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53843E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25062E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2000000 is -.291831E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.443583 -22.385122 0.023226 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12364
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.613 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.29429 0.36883 0.32503
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008822 A ; 0.38355 degrees
The total displacement of the solvent system= 52.451378 A
The average solvent displacement square= 25.239883 A**2
The average total solvent displacement= 4.541938 A SD= 2.147250 A
The minimum and maximum total solvent displacements= 0.554008 14.256382 A
Average translational correlation between successive solvent moves= -0.12889
The acceptance-rate * average displacement**2= 0.000025 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004381 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.13413E-04 0.13908E-04 0.15321E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.13328E-04 0.14522E-04 0.14935E-04
Number of crossing to neighboring cells in the current run:
0 90632 89232 88411 306 354 87796 375 352 86425
293 301 238 0 0 235 0 1 86934 289
271 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99696 0.99063 ( -57.12 56.76 deg)
Average solvent orientational correlation between start and end= 0.00109 +/- 0.57836 ( 0.06 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4437E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8116E+00 0.7796E+00 0.7712E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1266E+06 kcal/mol
The oldest position is 2302 configurations old for solvent 87 probability of getting stuck= 0.189E-01
Current number of blocks for error estimate calculation= 20
Energy Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 5.2510 block size= 100000 nup= 10 ndown= 10 nrun= 8 Uncorrelated
Energy 2*sd= 6.4871 block size= 200000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
Energy 2*sd= 8.2947 block size= 400000 nup= 2 ndown= 3 nrun= 2 ???
Vir. sum Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 24.3610 block size= 100000 nup= 10 ndown= 10 nrun= 8 Uncorrelated
Vir. sum 2*sd= 27.8216 block size= 200000 nup= 5 ndown= 5 nrun= 6 Uncorrelated
Vir. sum 2*sd= 32.9689 block size= 400000 nup= 2 ndown= 3 nrun= 2 ???
TI integ Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 0.7175 block size= 100000 nup= 10 ndown= 10 nrun= 10 Uncorrelated
TI integ 2*sd= 0.8659 block size= 200000 nup= 5 ndown= 5 nrun= 6 Uncorrelated
TI integ 2*sd= 0.7639 block size= 400000 nup= 2 ndown= 3 nrun= 4 ???
Average from 1 to 2000000 : <U>= -0.1065624E+04 <Uslt>= -0.2297391E+01
Average from 1 to 2000000 : <Uslt(12,6,1)>= 0.4313063E+01 -0.6620758E+01 0.1030404E-01
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Energy block averages: * Heat capacity: o
+ @ +
+ +
+ o +
+ * +
-0.1046E+04+ o + 0.1710E+02
+ +
+ +
+ o o +
+ o o +
-0.1051E+04+ o+ 0.1593E+02
+ +
+ +
+ +
+ +
-0.1056E+04+ + 0.1477E+02
+ +
+ * * +
+ +
+ o * +
-0.1061E+04+ + 0.1360E+02
+ o o @ * * +
+ o o +
+* o @ +
+ +
-0.1066E+04+ o + 0.1244E+02
+ * *+
+ * +
+ +
+ * +
-0.1071E+04+ * * + 0.1127E+02
+ +
+ +
+ * +
+ +
-0.1076E+04+ + 0.1011E+02
+ +
+ +
+ * +
+ +
-0.1081E+04+ + 0.8942E+01
+ +
+ +
+ +
+ * +
-0.1087E+04+ + 0.7777E+01
+ o +
+ o +
+ +
+ +
-0.1092E+04+o * + 0.6611E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
TI integrand block avg: * TI integrand running avg: o
+ * +
+ +
+ +
+ +
0.9012E-02+ + 0.9012E-02
+ * +
+ +
+ +
+ +
-0.5969E+00+ + -0.5969E+00
+ +
+ +
+ +
+ +
-0.1203E+01+ + -0.1203E+01
+ * +
+ * +
+ +
+ * +
-0.1809E+01+ + -0.1809E+01
+ +
+ +
+ o * +
+@ +
-0.2415E+01+ o o + -0.2415E+01
+ o +
+ * o o +
+ o o +
+ o o * o o +
-0.3021E+01+ o o @ o+ -0.3021E+01
+ * o +
+ o *+
+ o +
+ +
-0.3627E+01+ + -0.3627E+01
+ * +
+ +
+ * +
+ +
-0.4232E+01+ * * + -0.4232E+01
+ +
+ +
+ +
+ * * +
-0.4838E+01+ + -0.4838E+01
+ * +
+ +
+ +
+ +
-0.5444E+01+ * + -0.5444E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.3600E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.3200E+02+ + 0.8000E+00
+ +
+ +
+ +
+ +
0.2800E+02+ + 0.7000E+00
+o +
+ +
+ +
+ *+
0.2400E+02+ + 0.6000E+00
+ * +
+ +
+ o * +
+ o * +
0.2000E+02+ + 0.5000E+00
+ +
+ * +
+ o * +
+ +
0.1600E+02+ * + 0.4000E+00
+ +
+ * +
+ o +
+ +
0.1200E+02+ * + 0.3000E+00
+ o * * +
+ +
+ * +
+ o @ o +
0.8000E+01+ + 0.2000E+00
+ * +
+ * o +
+ o +
+ * o o o +
0.4000E+01+ * + 0.1000E+00
+ * * o +
+ +
+* o +
+ o o o +
0.0000E+00+ o+ 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Checkpoint file is saved on file NO_ti.30.ckp at Nmc= 2000000
+++++ Run number is incremented to 31
+++++ Closing unit 11
+++++ UNFORMATTED file NO_ti.31.ckp as unit 11, Mode=OLD, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.31.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.31.crd in MMC ascii format at Nmc= 2000000 ( 108 solvent molecules 328 atoms)
Current coordinates are saved on file NO_ti.31.crd
Date: Tue May 25 14:33:16 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 3 minutes, 16 seconds
Checkpoint file was saved after running 0 days 0 hours and 3 minutes
===== STRONG WARNING: Checkpoint file saving interval is very short ( 0.7 minutes)
Checkpoint file was saved at every 5000000 MC step, requiring 0.7 minutes
The CHKP key can override the default saving frequency
MMC> Input line 64 : RMCK !Remove unneded checkpoint file
Integer default set to 29
+++++ UNFORMATTED file NO_ti.29.ckp as unit 12, Mode=NEW, type=26 has been opened
----- WARNING: Checkpoint file for run number 29 could not be removed
+++++ Closing and deleting unit 12
MMC> Input line 65 : !Production run, runnumber=31
MMC> Input line 66 : RUNS 10000000 100000 100000 500000 100000
Integer number read: 10000000
Integer number read: 100000
Integer number read: 100000
Integer number read: 500000
Integer number read: 100000
----- WARNING: the first three solute atoms are on the same line - two-atom algorithm will be used
Check if solute atoms should be rearranged
Maximum difference between solute coordinates on file NO_ti.31.crd and the input file (read by the SLTA key)= 0.00000 A
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Excess Helmholtz free energy of solvation of NO in water
TITL: Calculated by three-point Gaussian quadrature
FILE: Run number=31
Estimated memory use: over 1446.3 Mb
Checkpoint file=NO_ti.31.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 10000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=23688.*2^48 + 63296.*2^32 + 21528.*2^16 + 57102. Scrambler seed= 17831
FIXD: Accumulated round-off errors in energy and geometry are eliminated at every 2500000 steps
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 4 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.37 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file NO_ti.31.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE TICA: Energy coupling parameter integration at E = P(0.88730)*E1 + P(0.11270)*E0
3-point Gaussian quadrature - quadrature point # 3
FREE TICA: TI exponents are set to 1.0 for similar groups with tolerance for epsilon=0.00000 sigma=0.00000 q=0.00000 xyz^2=0.00000
FREE: Coupling parameter value=0.887298 Exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 A Solvent rotation angle= 35.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
----- WARNING: solvent-solvent interactions are treated under minimum image PBC
- Setting the preprocessor variable NN to "F" would make the program faster
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 14.74000 A
Unit cell edge in the y direction= 14.74000 A
Unit cell edge in the z direction= 14.74000 A
Radius of the cells inscribed sphere= 7.37000 A
Radius of the cells circumscribed sphere= 12.76521 A
The volume of the simulation cell= 3202.52417 A**3
Density= 1.016637 g/ml
TEMP: Temperature= 298.0000 Kelvin
MOLD: Solute molecules were defined from input
SLTA: Solute: number of atoms= 4 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 4 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 3
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 Du CHRM DUM -0.570 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
2 Du CHRM DUM GM 0.580 0.000 0.000 0.000 0.000 1.782 1 1 SLTEDUM 2.000
................................................................................................
3 N CHRM N/NO Cl- 0.570 0.000 0.000 0.028 0.170 3.250 2 2 SLTEN/NO 1.550
4 O CHRM O/NO Cl- GM -0.580 0.000 0.000 -0.028 0.159 3.120 2 2 SLTEO/NO 1.520
Centers of mass and total masses for the solute copies:
Center of mass: 0.00500 0.00000 0.00000 Mass= 0.00002 a.m.u.
Center of mass: -0.04319 0.00000 0.00000 Mass= 30.00610 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 0.0000 0.0000 0.0000 absolute value= 0.0000 A*electron Total charge= 0.0000 electron
Dipole moment components: 0.0322 0.0000 0.0000 absolute value= 0.0322 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 2 0.00000 1.15 2 SLTE 3 - 4 0.00000 1.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 2 0.00000 0 1.15 3 - 4 0.00000 0 1.15
Number of O - N bonds= 1
Total number of bonds= 1
The number of N atoms in the solute= 1
The number of O atoms in the solute= 1
The number of Du atoms in the solute= 2
NSLV: Number of solvents= 108 Number of atoms= 328
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 0.623 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.10940323E+04 0.43392522E+00 -.10944663E+04 0.00000000E+00 0.00000000E+00 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.94341347E+02 -.58203065E+02 0.15254442E+03
Solute-solvent energy terms: 0.81955E+01 (1/r**12) -0.74786E+01 (1/r**6) -0.28302E+00 (1/r) Solvent energy/molec= -10.134 kcal/mol
Full self test passed (is= 109 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 100000 E=-.1059710E+04 <E>= -1076.14 Emn= -1116.8 ( 55K) Emx= -1045.9 ( 92K) Us= -2.33 a=0.32 m= 69 MOV R
E0,E1= 0.000000E+00 -0.293634E+01 <E0>,<E1>= 0.0000000E+00-0.2518708E+01 <Us(12,6,1)>= 4.3802 -6.6088 -0.0983
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1076.13916 kcal/mol
Standard deviation = 14.07077 Range= 70.966 kcal/mol
Constant volume excess heat capacity= 10.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.50099E+01 kcal/mol
Solute-solvent energy= -2.3269 SD= 0.5972 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3061 SD= 0.60 kcal/mol Correlation coefficient= 0.99957
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3069 kcal/mol
Solute-solvent energy contributions: 0.43802E+01 (1/r**12) -0.66088E+01 (1/r**6) -0.98303E-01 (1/r) kcal/mol
Pressure= 0.859699E+03 atm Virial sum= 0.731765E+02 kcal/mol/A Solute virial sum= -0.801527E-09 kcal/mol/A
Virial sum components= 0.367144E+02 0.198908E+02 0.165712E+02
Solute virial sum components: 0.826320E-10 -0.964242E-09 0.800829E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.54445E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25187E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 100000 is -.282012E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.746153 -22.344698 -0.221579 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 552
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.682 at stepsize 0.02 max/2 at 0.17 max/3 at 0.34 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 84)
The smallest, largest and mean solvent acceptance rates= 0.23218 0.46234 0.32443
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.176440 A ; 7.72355 degrees
The total displacement of the solvent system= 13.115196 A
The average solvent displacement square= 1.578058 A**2
The average total solvent displacement= 1.077464 A SD= 0.645855 A
The minimum and maximum total solvent displacements= 0.238789 4.051155 A
Average translational correlation between successive solvent moves= -0.12639
The acceptance-rate * average displacement**2= 0.010100 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.087796 A
Number of crossing to neighboring cells in the current run:
0 90915 89529 88658 307 357 88043 376 354 86648
293 306 238 0 0 235 0 1 87157 289
271 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.44804 0.99733 ( -25.67 57.14 deg)
Average solvent orientational correlation between start and end= 0.75813 +/- 0.30695 ( 43.44 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8964E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1596E+02 0.1609E+02 0.1556E+02
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2558E+07 kcal/mol
The oldest position is 1923 configurations old for solvent 84 probability of getting stuck= 0.894E-01
N= 200000 E=-.1061316E+04 <E>= -1071.81 Emn= -1116.8 ( 55K) Emx= -1032.1 ( 130K) Us= -2.57 a=0.33 m= 10 MOV R
E0,E1= 0.000000E+00 -0.342920E+01 <E0>,<E1>= 0.0000000E+00-0.2986058E+01 <Us(12,6,1)>= 3.7456 -6.2453 -0.0700
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1071.81495 kcal/mol
Standard deviation = 13.30537 Range= 84.751 kcal/mol
Constant volume excess heat capacity= 9.20 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.50099E+01 kcal/mol
Solute-solvent energy= -2.5696 SD= 0.5894 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5491 SD= 0.59 kcal/mol Correlation coefficient= 0.99951
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5492 kcal/mol
Solute-solvent energy contributions: 0.37456E+01 (1/r**12) -0.62453E+01 (1/r**6) -0.69992E-01 (1/r) kcal/mol
Pressure= 0.679896E+03 atm Virial sum= 0.983678E+02 kcal/mol/A Solute virial sum= -0.177560E-09 kcal/mol/A
Virial sum components= 0.331326E+02 0.507880E+02 0.144472E+02
Solute virial sum components: -0.120029E-09 -0.518159E-10 -0.571511E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61571E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29861E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 200000 is -.438775E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.885567 -21.115551 -0.157765 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1187
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.609 at stepsize 0.02 max/2 at 0.35 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 43)
The smallest, largest and mean solvent acceptance rates= 0.24893 0.42993 0.32840
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.089569 A ; 3.91180 degrees
The total displacement of the solvent system= 18.044529 A
The average solvent displacement square= 2.987202 A**2
The average total solvent displacement= 1.541152 A SD= 0.782337 A
The minimum and maximum total solvent displacements= 0.291384 4.517947 A
Average translational correlation between successive solvent moves= -0.12521
The acceptance-rate * average displacement**2= 0.002635 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.044902 A
Number of crossing to neighboring cells in the current run:
0 91220 89934 88881 310 358 88263 381 356 87038
293 308 238 0 0 235 0 1 87486 289
271 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.75017 0.99892 ( -42.98 57.23 deg)
Average solvent orientational correlation between start and end= 0.62367 +/- 0.39030 ( 35.73 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4365E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7660E+01 0.8160E+01 0.7708E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1246E+07 kcal/mol
The oldest position is 1710 configurations old for solvent 96 probability of getting stuck= 0.170E+00
N= 300000 E=-.1047831E+04 <E>= -1068.54 Emn= -1116.8 ( 55K) Emx= -1027.2 ( 283K) Us= -2.63 a=0.33 m= 67 MOV R
E0,E1= 0.000000E+00 -0.102888E+00 <E0>,<E1>= 0.0000000E+00-0.3056851E+01 <Us(12,6,1)>= 3.8651 -6.4434 -0.0542
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.53782 kcal/mol
Standard deviation = 13.73357 Range= 89.607 kcal/mol
Constant volume excess heat capacity= 9.81 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.6325 SD= 0.5887 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.6132 SD= 0.59 kcal/mol Correlation coefficient= 0.99958
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.6133 kcal/mol
Solute-solvent energy contributions: 0.38651E+01 (1/r**12) -0.64434E+01 (1/r**6) -0.54234E-01 (1/r) kcal/mol
Pressure= 0.501104E+03 atm Virial sum= 0.123418E+03 kcal/mol/A Solute virial sum= -0.363067E-09 kcal/mol/A
Virial sum components= 0.382906E+02 0.598058E+02 0.253212E+02
Solute virial sum components: 0.236854E-10 -0.246693E-09 -0.140059E-09
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.63109E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.30569E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 300000 is -.448333E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.424341 -21.785423 -0.122246 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1808
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.619 at stepsize 0.03 max/2 at 0.35 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 85)
The smallest, largest and mean solvent acceptance rates= 0.25841 0.41724 0.32933
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.059375 A ; 2.59441 degrees
The total displacement of the solvent system= 19.922382 A
The average solvent displacement square= 3.641296 A**2
The average total solvent displacement= 1.711557 A SD= 0.843723 A
The minimum and maximum total solvent displacements= 0.486642 4.318652 A
Average translational correlation between successive solvent moves= -0.12622
The acceptance-rate * average displacement**2= 0.001161 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.029773 A
Number of crossing to neighboring cells in the current run:
0 91564 90245 89053 313 361 88451 386 367 87512
293 308 238 0 0 235 0 1 87814 289
271 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99871 0.98143 ( -57.22 56.23 deg)
Average solvent orientational correlation between start and end= 0.46791 +/- 0.50039 ( 26.81 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2842E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5203E+01 0.5238E+01 0.4979E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8110E+06 kcal/mol
The oldest position is 1622 configurations old for solvent 102 probability of getting stuck= 0.239E+00
N= 400000 E=-.1037304E+04 <E>= -1064.88 Emn= -1116.8 ( 55K) Emx= -1006.0 ( 364K) Us= -2.54 a=0.33 m= 76 MOV A
E0,E1= 0.000000E+00 -0.344876E+01 <E0>,<E1>= 0.0000000E+00-0.2911112E+01 <Us(12,6,1)>= 3.9910 -6.5119 -0.0221
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.87887 kcal/mol
Standard deviation = 15.17362 Range= 110.813 kcal/mol
Constant volume excess heat capacity= 11.97 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5430 SD= 0.6455 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5250 SD= 0.64 kcal/mol Correlation coefficient= 0.99965
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5242 kcal/mol
Solute-solvent energy contributions: 0.39910E+01 (1/r**12) -0.65119E+01 (1/r**6) -0.22113E-01 (1/r) kcal/mol
Pressure= 0.529748E+03 atm Virial sum= 0.119404E+03 kcal/mol/A Solute virial sum= -0.215924E-10 kcal/mol/A
Virial sum components= 0.434723E+02 0.506579E+02 0.252742E+02
Solute virial sum components: 0.313112E-11 -0.151142E-10 -0.960932E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.60548E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29111E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 400000 is -.407528E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.991673 -22.017107 -0.049843 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 2415
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.625 at stepsize 0.01 max/2 at 0.19 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 46)
The smallest, largest and mean solvent acceptance rates= 0.26625 0.39415 0.33021
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.044546 A ; 1.94412 degrees
The total displacement of the solvent system= 22.542356 A
The average solvent displacement square= 4.661998 A**2
The average total solvent displacement= 1.922088 A SD= 0.983655 A
The minimum and maximum total solvent displacements= 0.348892 5.614008 A
Average translational correlation between successive solvent moves= -0.12743
The acceptance-rate * average displacement**2= 0.000655 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.022336 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10280E-04 0.83740E-05 0.10207E-04
Number of crossing to neighboring cells in the current run:
0 91922 90608 89299 313 361 88621 387 368 87817
293 308 238 0 0 235 0 1 88080 289
271 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.82639 0.99986 ( -47.35 57.29 deg)
Average solvent orientational correlation between start and end= 0.41971 +/- 0.48561 ( 24.05 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2159E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3942E+01 0.3953E+01 0.3637E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6160E+06 kcal/mol
The oldest position is 2736 configurations old for solvent 46 probability of getting stuck= 0.324E-02
N= 500000 E=-.1078113E+04 <E>= -1066.80 Emn= -1120.0 ( 495K) Emx= -1006.0 ( 364K) Us= -2.55 a=0.33 m= 33 MOV A
E0,E1= 0.000000E+00 -0.308477E+01 <E0>,<E1>= 0.0000000E+00-0.2926169E+01 <Us(12,6,1)>= 3.9346 -6.4482 -0.0342
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.79631 kcal/mol
Standard deviation = 15.38390 Range= 114.013 kcal/mol
Constant volume excess heat capacity= 12.30 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5477 SD= 0.6116 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5289 SD= 0.61 kcal/mol Correlation coefficient= 0.99960
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5283 kcal/mol
Solute-solvent energy contributions: 0.39346E+01 (1/r**12) -0.64482E+01 (1/r**6) -0.34186E-01 (1/r) kcal/mol
Pressure= 0.546547E+03 atm Virial sum= 0.117051E+03 kcal/mol/A Solute virial sum= -0.905934E-11 kcal/mol/A
Virial sum components= 0.442820E+02 0.462104E+02 0.265585E+02
Solute virial sum components: 0.132614E-10 -0.217852E-10 -0.535625E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.60849E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29262E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 500000 is -.414117E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.737463 -21.801575 -0.077055 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3041
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.727 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.222 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.27107 0.39064 0.32922
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.034826 A ; 1.52748 degrees
The total displacement of the solvent system= 26.101509 A
The average solvent displacement square= 6.250356 A**2
The average total solvent displacement= 2.265644 A SD= 1.056982 A
The minimum and maximum total solvent displacements= 0.157296 4.948870 A
Average translational correlation between successive solvent moves= -0.12770
The acceptance-rate * average displacement**2= 0.000399 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.017430 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11681E-04 0.10877E-04 0.15884E-04
Number of crossing to neighboring cells in the current run:
0 92294 90965 89484 313 362 88850 387 368 88240
293 309 238 0 0 235 0 1 88490 291
272 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.87928 0.99811 ( -50.38 57.19 deg)
Average solvent orientational correlation between start and end= 0.34714 +/- 0.48930 ( 19.89 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1755E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3084E+01 0.3246E+01 0.2986E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5008E+06 kcal/mol
The oldest position is 2010 configurations old for solvent 39 probability of getting stuck= 0.538E-01
N= 600000 E=-.1091946E+04 <E>= -1069.93 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.58 a=0.33 m= 91 MOV R
E0,E1= 0.000000E+00 -0.391111E+01 <E0>,<E1>= 0.0000000E+00-0.3000619E+01 <Us(12,6,1)>= 3.7748 -6.3214 -0.0326
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.93056 kcal/mol
Standard deviation = 16.50268 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 14.16 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5793 SD= 0.5895 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5610 SD= 0.59 kcal/mol Correlation coefficient= 0.99960
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5607 kcal/mol
Solute-solvent energy contributions: 0.37748E+01 (1/r**12) -0.63214E+01 (1/r**6) -0.32641E-01 (1/r) kcal/mol
Pressure= 0.661753E+03 atm Virial sum= 0.100910E+03 kcal/mol/A Solute virial sum= 0.121862E-10 kcal/mol/A
Virial sum components= 0.398144E+02 0.362060E+02 0.248894E+02
Solute virial sum components: 0.615261E-11 0.176937E-11 0.426419E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.62867E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.30006E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 600000 is -.442965E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.016956 -21.373030 -0.073574 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 3616
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.714 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 60)
The smallest, largest and mean solvent acceptance rates= 0.27353 0.39244 0.32742
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.028497 A ; 1.25529 degrees
The total displacement of the solvent system= 27.854610 A
The average solvent displacement square= 7.118158 A**2
The average total solvent displacement= 2.429512 A SD= 1.102556 A
The minimum and maximum total solvent displacements= 0.447935 5.491096 A
Average translational correlation between successive solvent moves= -0.12845
The acceptance-rate * average displacement**2= 0.000266 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.014211 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10327E-04 0.11590E-04 0.12281E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10871E-04 0.12019E-04 0.12281E-04
Number of crossing to neighboring cells in the current run:
0 92701 91373 89738 313 362 89096 387 368 88561
295 314 238 0 0 235 0 1 88722 292
275 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.91969 0.98501 ( -52.69 56.44 deg)
Average solvent orientational correlation between start and end= 0.34911 +/- 0.51265 ( 20.00 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1566E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2718E+01 0.2757E+01 0.2626E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4469E+06 kcal/mol
The oldest position is 2218 configurations old for solvent 93 probability of getting stuck= 0.260E-01
N= 700000 E=-.1079284E+04 <E>= -1071.44 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.57 a=0.33 m= 31 MOV A
E0,E1= 0.000000E+00 -0.214569E+01 <E0>,<E1>= 0.0000000E+00-0.2990201E+01 <Us(12,6,1)>= 3.7981 -6.3466 -0.0256
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1071.43654 kcal/mol
Standard deviation = 16.53278 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 14.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5742 SD= 0.5915 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5568 SD= 0.59 kcal/mol Correlation coefficient= 0.99960
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5567 kcal/mol
Solute-solvent energy contributions: 0.37981E+01 (1/r**12) -0.63466E+01 (1/r**6) -0.25647E-01 (1/r) kcal/mol
Pressure= 0.773970E+03 atm Virial sum= 0.851877E+02 kcal/mol/A Solute virial sum= -0.371564E-10 kcal/mol/A
Virial sum components= 0.331656E+02 0.330799E+02 0.189422E+02
Solute virial sum components: -0.176476E-10 -0.256601E-11 -0.169427E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.63436E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29902E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 700000 is -.439400E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.122009 -21.458200 -0.057810 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4189
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.750 at stepsize 0.01 max/2 at 0.16 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.27716 0.39663 0.32628
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.024622 A ; 1.07985 degrees
The total displacement of the solvent system= 28.125654 A
The average solvent displacement square= 7.257362 A**2
The average total solvent displacement= 2.453565 A SD= 1.112375 A
The minimum and maximum total solvent displacements= 0.120241 5.336159 A
Average translational correlation between successive solvent moves= -0.12891
The acceptance-rate * average displacement**2= 0.000198 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012252 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.85403E-05 0.90402E-05 0.50350E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.95342E-05 0.96883E-05 0.50351E-05
Number of crossing to neighboring cells in the current run:
0 93085 91736 90091 313 362 89477 387 369 89000
295 314 238 0 0 235 0 1 89094 292
275 246 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96598 0.98866 ( -55.35 56.65 deg)
Average solvent orientational correlation between start and end= 0.29620 +/- 0.50374 ( 16.97 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1324E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2372E+01 0.2299E+01 0.2258E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3778E+06 kcal/mol
The oldest position is 2642 configurations old for solvent 15 probability of getting stuck= 0.560E-02
N= 800000 E=-.1074670E+04 <E>= -1071.93 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.57 a=0.33 m= 87 MOV R
E0,E1= 0.000000E+00 -0.401181E+01 <E0>,<E1>= 0.0000000E+00-0.2995804E+01 <Us(12,6,1)>= 3.7494 -6.2996 -0.0212
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1071.93305 kcal/mol
Standard deviation = 16.36364 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 13.92 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5714 SD= 0.5929 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5549 SD= 0.59 kcal/mol Correlation coefficient= 0.99961
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5550 kcal/mol
Solute-solvent energy contributions: 0.37494E+01 (1/r**12) -0.62996E+01 (1/r**6) -0.21201E-01 (1/r) kcal/mol
Pressure= 0.848685E+03 atm Virial sum= 0.747196E+02 kcal/mol/A Solute virial sum= 0.163699E-10 kcal/mol/A
Virial sum components= 0.292083E+02 0.317157E+02 0.137955E+02
Solute virial sum components: 0.488881E-11 0.744606E-11 0.403506E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.63513E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29958E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 800000 is -.444451E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.902548 -21.299271 -0.047787 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 4793
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.765 at stepsize 0.01 max/2 at 0.15 max/3 at 0.24 max/5 at 0.31
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 41 c= -2.6 6.8 4.4 Eb= -25.655 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 26 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 26 (for solvent 41)
The smallest, largest and mean solvent acceptance rates= 0.28316 0.39035 0.32526
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.021532 A ; 0.94374 degrees
The total displacement of the solvent system= 29.595945 A
The average solvent displacement square= 8.035963 A**2
The average total solvent displacement= 2.616594 A SD= 1.090597 A
The minimum and maximum total solvent displacements= 0.225235 5.459489 A
Average translational correlation between successive solvent moves= -0.12917
The acceptance-rate * average displacement**2= 0.000151 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.010694 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.84146E-05 0.84349E-05 0.45890E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.88695E-05 0.77549E-05 0.45890E-05
Number of crossing to neighboring cells in the current run:
0 93321 91945 90463 313 362 89932 387 369 89460
295 314 238 0 0 235 0 1 89595 292
275 247 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.83407 0.99869 ( -47.79 57.22 deg)
Average solvent orientational correlation between start and end= 0.31438 +/- 0.50115 ( 18.01 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1140E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1975E+01 0.2053E+01 0.1926E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3253E+06 kcal/mol
The oldest position is 2377 configurations old for solvent 46 probability of getting stuck= 0.188E-01
N= 900000 E=-.1071802E+04 <E>= -1072.89 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.58 a=0.32 m= 87 MOV A
E0,E1= 0.000000E+00 -0.341569E+01 <E0>,<E1>= 0.0000000E+00-0.3061612E+01 <Us(12,6,1)>= 3.4994 -6.0709 -0.0132
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1072.89374 kcal/mol
Standard deviation = 16.03625 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 13.37 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5847 SD= 0.5668 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5673 SD= 0.57 kcal/mol Correlation coefficient= 0.99955
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5670 kcal/mol
Solute-solvent energy contributions: 0.34994E+01 (1/r**12) -0.60709E+01 (1/r**6) -0.13225E-01 (1/r) kcal/mol
Pressure= 0.940402E+03 atm Virial sum= 0.618696E+02 kcal/mol/A Solute virial sum= -0.349912E-11 kcal/mol/A
Virial sum components= 0.241480E+02 0.242268E+02 0.134947E+02
Solute virial sum components: -0.874270E-12 -0.934332E-12 -0.169051E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.64820E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.30616E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 900000 is -.478026E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 15.775661 -20.526114 -0.029810 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 5370
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.765 at stepsize 0.01 max/2 at 0.15 max/3 at 0.24 max/5 at 0.31
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 62)
The smallest, largest and mean solvent acceptance rates= 0.28290 0.37831 0.32429
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.019051 A ; 0.83207 degrees
The total displacement of the solvent system= 29.828854 A
The average solvent displacement square= 8.162940 A**2
The average total solvent displacement= 2.607634 A SD= 1.167556 A
The minimum and maximum total solvent displacements= 0.243705 5.789492 A
Average translational correlation between successive solvent moves= -0.12974
The acceptance-rate * average displacement**2= 0.000118 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.009441 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.75361E-05 0.70019E-05 0.34826E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.76142E-05 0.65716E-05 0.39129E-05
Number of crossing to neighboring cells in the current run:
0 93677 92194 90633 313 362 90127 387 369 89821
295 314 240 0 0 235 0 1 89965 292
275 248 1 1 224 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.92260 0.99950 ( -52.86 57.27 deg)
Average solvent orientational correlation between start and end= 0.25265 +/- 0.54239 ( 14.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1027E+02
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1748E+01 0.1783E+01 0.1757E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2931E+06 kcal/mol
The oldest position is 1591 configurations old for solvent 102 probability of getting stuck= 0.263E+00
N=1000000 E=-.1065400E+04 <E>= -1073.17 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.53 a=0.32 m= 99 MOV R
E0,E1= 0.000000E+00 -0.159946E+01 <E0>,<E1>= 0.0000000E+00-0.2968062E+01 <Us(12,6,1)>= 3.5600 -6.0755 -0.0114
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1073.16708 kcal/mol
Standard deviation = 15.75186 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 12.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.5269 SD= 0.6032 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.5095 SD= 0.60 kcal/mol Correlation coefficient= 0.99961
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.5089 kcal/mol
Solute-solvent energy contributions: 0.35600E+01 (1/r**12) -0.60755E+01 (1/r**6) -0.11372E-01 (1/r) kcal/mol
Pressure= 0.968932E+03 atm Virial sum= 0.578723E+02 kcal/mol/A Solute virial sum= -0.208308E-10 kcal/mol/A
Virial sum components= 0.207605E+02 0.216440E+02 0.154679E+02
Solute virial sum components: -0.511323E-11 -0.649552E-11 -0.922200E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.63004E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29681E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1000000 is -.451841E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.048901 -20.541676 -0.025632 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6011
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.750 at stepsize 0.01 max/2 at 0.16 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 77)
The smallest, largest and mean solvent acceptance rates= 0.28348 0.38382 0.32425
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.017573 A ; 0.77175 degrees
The total displacement of the solvent system= 31.140627 A
The average solvent displacement square= 8.896685 A**2
The average total solvent displacement= 2.699120 A SD= 1.269424 A
The minimum and maximum total solvent displacements= 0.707331 6.391444 A
Average translational correlation between successive solvent moves= -0.12979
The acceptance-rate * average displacement**2= 0.000100 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.008708 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.75077E-05 0.52927E-05 0.54644E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.71177E-05 0.48985E-05 0.50450E-05
Number of crossing to neighboring cells in the current run:
0 94147 92633 90999 315 363 90551 388 371 90222
295 314 241 0 0 235 0 1 90440 292
275 251 1 1 225 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96634 0.98884 ( -55.37 56.66 deg)
Average solvent orientational correlation between start and end= 0.23211 +/- 0.56853 ( 13.30 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8990E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1565E+01 0.1637E+01 0.1563E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2565E+06 kcal/mol
The oldest position is 1525 configurations old for solvent 95 probability of getting stuck= 0.364E+00
N=1100000 E=-.1068881E+04 <E>= -1072.47 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.48 a=0.32 m= 78 MOV R
E0,E1= 0.000000E+00 -0.648303E+00 <E0>,<E1>= 0.0000000E+00-0.2901705E+01 <Us(12,6,1)>= 3.5821 -6.0625 -0.0018
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1072.47267 kcal/mol
Standard deviation = 15.57496 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 12.61 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.4822 SD= 0.6117 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4646 SD= 0.61 kcal/mol Correlation coefficient= 0.99961
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4643 kcal/mol
Solute-solvent energy contributions: 0.35821E+01 (1/r**12) -0.60625E+01 (1/r**6) -0.18497E-02 (1/r) kcal/mol
Pressure= 0.101577E+04 atm Virial sum= 0.513100E+02 kcal/mol/A Solute virial sum= -0.285657E-10 kcal/mol/A
Virial sum components= 0.180242E+02 0.193156E+02 0.139702E+02
Solute virial sum components: -0.129385E-10 -0.813035E-11 -0.749688E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61819E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29017E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1100000 is -.435339E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.148371 -20.497591 -0.004169 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6645
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.750 at stepsize 0.01 max/2 at 0.16 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 9)
The smallest, largest and mean solvent acceptance rates= 0.28637 0.38616 0.32402
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.015977 A ; 0.69652 degrees
The total displacement of the solvent system= 32.583771 A
The average solvent displacement square= 9.740386 A**2
The average total solvent displacement= 2.862823 A SD= 1.242832 A
The minimum and maximum total solvent displacements= 0.633048 6.412508 A
Average translational correlation between successive solvent moves= -0.12978
The acceptance-rate * average displacement**2= 0.000083 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007914 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.76239E-05 0.58167E-05 0.56814E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.69739E-05 0.53331E-05 0.58470E-05
Number of crossing to neighboring cells in the current run:
0 94350 92833 91322 317 365 90808 396 374 90549
295 314 241 0 0 235 0 1 90776 292
275 251 1 1 225 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98072 0.99648 ( -56.19 57.09 deg)
Average solvent orientational correlation between start and end= 0.18412 +/- 0.56248 ( 10.55 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8188E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1446E+01 0.1467E+01 0.1451E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2337E+06 kcal/mol
The oldest position is 1337 configurations old for solvent 11 probability of getting stuck= 0.490E+00
N=1200000 E=-.1064701E+04 <E>= -1072.31 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.40 a=0.32 m= 42 MOV R
E0,E1= 0.000000E+00 -0.314200E+01 <E0>,<E1>= 0.0000000E+00-0.2753369E+01 <Us(12,6,1)>= 3.7844 -6.1954 0.0079
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1072.30982 kcal/mol
Standard deviation = 15.39428 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 12.32 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.51599E+01 kcal/mol
Solute-solvent energy= -2.4032 SD= 0.6917 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3856 SD= 0.69 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3851 kcal/mol
Solute-solvent energy contributions: 0.37844E+01 (1/r**12) -0.61954E+01 (1/r**6) 0.78562E-02 (1/r) kcal/mol
Pressure= 0.106083E+04 atm Virial sum= 0.449971E+02 kcal/mol/A Solute virial sum= -0.481016E-11 kcal/mol/A
Virial sum components= 0.143234E+02 0.183088E+02 0.123649E+02
Solute virial sum components: -0.151912E-11 -0.305452E-11 -0.236522E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.59078E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.27534E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1200000 is -.386918E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.060221 -20.947107 0.017708 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7207
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.727 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.28675 0.39135 0.32396
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.014653 A ; 0.64325 degrees
The total displacement of the solvent system= 35.601147 A
The average solvent displacement square= 11.627905 A**2
The average total solvent displacement= 3.114482 A SD= 1.388491 A
The minimum and maximum total solvent displacements= 0.363568 6.631272 A
Average translational correlation between successive solvent moves= -0.12936
The acceptance-rate * average displacement**2= 0.000070 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.007261 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.87074E-05 0.75162E-05 0.89799E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.71327E-05 0.69128E-05 0.87613E-05
Number of crossing to neighboring cells in the current run:
0 94633 93165 91494 320 365 91020 397 376 90876
295 314 242 0 0 235 0 1 91125 292
275 251 1 1 225 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.92786 0.99442 ( -53.16 56.98 deg)
Average solvent orientational correlation between start and end= 0.17651 +/- 0.54640 ( 10.11 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7667E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1370E+01 0.1307E+01 0.1346E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2188E+06 kcal/mol
The oldest position is 1300 configurations old for solvent 69 probability of getting stuck= 0.631E+00
N=1300000 E=-.1056612E+04 <E>= -1072.12 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.43 a=0.32 m= 105 MOV A
E0,E1= 0.000000E+00 -0.351360E+01 <E0>,<E1>= 0.0000000E+00-0.2797140E+01 <Us(12,6,1)>= 3.7309 -6.1648 0.0068
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1072.12130 kcal/mol
Standard deviation = 15.07262 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.81 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53993E+01 kcal/mol
Solute-solvent energy= -2.4271 SD= 0.6801 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4100 SD= 0.68 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4096 kcal/mol
Solute-solvent energy contributions: 0.37309E+01 (1/r**12) -0.61648E+01 (1/r**6) 0.68068E-02 (1/r) kcal/mol
Pressure= 0.113008E+04 atm Virial sum= 0.352940E+02 kcal/mol/A Solute virial sum= 0.337664E-11 kcal/mol/A
Virial sum components= 0.107052E+02 0.141613E+02 0.104275E+02
Solute virial sum components: 0.767564E-13 0.845080E-12 0.245480E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.60367E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.27971E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1300000 is -.400910E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.819052 -20.843493 0.015343 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 7795
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.739 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.277
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.28943 0.38593 0.32355
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.013320 A ; 0.58267 degrees
The total displacement of the solvent system= 37.847813 A
The average solvent displacement square= 13.141808 A**2
The average total solvent displacement= 3.311159 A SD= 1.475817 A
The minimum and maximum total solvent displacements= 0.548369 7.142509 A
Average translational correlation between successive solvent moves= -0.12962
The acceptance-rate * average displacement**2= 0.000057 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006595 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94220E-05 0.86052E-05 0.12447E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.80071E-05 0.83173E-05 0.12689E-04
Number of crossing to neighboring cells in the current run:
0 94962 93478 91701 320 366 91286 397 377 91063
295 314 247 0 0 238 0 1 91368 292
275 253 1 1 226 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99290 0.97340 ( -56.89 55.77 deg)
Average solvent orientational correlation between start and end= 0.13778 +/- 0.54344 ( 7.89 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.7172E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1231E+01 0.1205E+01 0.1237E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2047E+06 kcal/mol
The oldest position is 2054 configurations old for solvent 102 probability of getting stuck= 0.628E-01
N=1400000 E=-.1044410E+04 <E>= -1071.33 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.45 a=0.32 m= 108 MOV R
E0,E1= 0.000000E+00 -0.353804E+01 <E0>,<E1>= 0.0000000E+00-0.2848938E+01 <Us(12,6,1)>= 3.6505 -6.1126 0.0094
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1071.32788 kcal/mol
Standard deviation = 15.02926 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.74 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53993E+01 kcal/mol
Solute-solvent energy= -2.4528 SD= 0.6695 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4359 SD= 0.67 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4356 kcal/mol
Solute-solvent energy contributions: 0.36505E+01 (1/r**12) -0.61126E+01 (1/r**6) 0.94087E-02 (1/r) kcal/mol
Pressure= 0.113162E+04 atm Virial sum= 0.350789E+02 kcal/mol/A Solute virial sum= 0.493459E-12 kcal/mol/A
Virial sum components= 0.890537E+01 0.164841E+02 0.968942E+01
Solute virial sum components: 0.470354E-12 -0.678558E-12 0.701663E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61236E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28489E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1400000 is -.418948E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.456484 -20.667171 0.021207 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 8399
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.760 at stepsize 0.01 max/2 at 0.16 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 83)
The smallest, largest and mean solvent acceptance rates= 0.29056 0.38222 0.32373
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012749 A ; 0.55641 degrees
The total displacement of the solvent system= 39.199623 A
The average solvent displacement square= 14.097345 A**2
The average total solvent displacement= 3.421238 A SD= 1.546762 A
The minimum and maximum total solvent displacements= 0.627250 8.107808 A
Average translational correlation between successive solvent moves= -0.12972
The acceptance-rate * average displacement**2= 0.000053 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.006313 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94353E-05 0.97714E-05 0.13002E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.85544E-05 0.10077E-04 0.13803E-04
Number of crossing to neighboring cells in the current run:
0 95211 93711 91925 321 371 91528 397 377 91134
295 314 247 0 0 238 0 1 91517 292
275 253 1 1 226 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99546 0.99605 ( -57.04 57.07 deg)
Average solvent orientational correlation between start and end= 0.16659 +/- 0.52669 ( 9.54 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.6378E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1107E+01 0.1173E+01 0.1121E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1820E+06 kcal/mol
The oldest position is 2030 configurations old for solvent 83 probability of getting stuck= 0.625E-01
N=1500000 E=-.1081922E+04 <E>= -1070.63 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.44 a=0.32 m= 11 MOV A
E0,E1= 0.000000E+00 0.101450E+01 <E0>,<E1>= 0.0000000E+00-0.2825711E+01 <Us(12,6,1)>= 3.6828 -6.1246 0.0000
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1070.63136 kcal/mol
Standard deviation = 15.05396 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.78 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53993E+01 kcal/mol
Solute-solvent energy= -2.4417 SD= 0.6751 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4255 SD= 0.67 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4251 kcal/mol
Solute-solvent energy contributions: 0.36828E+01 (1/r**12) -0.61246E+01 (1/r**6) 0.41373E-04 (1/r) kcal/mol
Pressure= 0.111236E+04 atm Virial sum= 0.377768E+02 kcal/mol/A Solute virial sum= -0.227990E-10 kcal/mol/A
Virial sum components= 0.808842E+01 0.196744E+02 0.100140E+02
Solute virial sum components: -0.704745E-11 -0.284993E-11 -0.129016E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.60915E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28257E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1500000 is -.410506E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.602358 -20.707510 0.000093 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9042
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.741 at stepsize 0.01 max/2 at 0.16 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 23 c= 2.4 2.3 -2.7 Eb= -23.434 E(slt-slv/12-6-1)= 0.0 0.2 0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 23)
The smallest, largest and mean solvent acceptance rates= 0.29438 0.37971 0.32414
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.012019 A ; 0.52796 degrees
The total displacement of the solvent system= 41.629654 A
The average solvent displacement square= 15.899340 A**2
The average total solvent displacement= 3.672343 A SD= 1.553460 A
The minimum and maximum total solvent displacements= 0.528814 7.856751 A
Average translational correlation between successive solvent moves= -0.12984
The acceptance-rate * average displacement**2= 0.000047 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005954 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.96490E-05 0.10802E-04 0.14005E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.93251E-05 0.10907E-04 0.14171E-04
Number of crossing to neighboring cells in the current run:
0 95660 94083 92339 321 372 91819 398 377 91305
295 314 247 0 0 238 0 1 91697 292
275 253 1 1 226 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99840 0.99860 ( -57.20 57.22 deg)
Average solvent orientational correlation between start and end= 0.12271 +/- 0.57193 ( 7.03 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5978E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9930E+00 0.1064E+01 0.1025E+01
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1706E+06 kcal/mol
The oldest position is 2951 configurations old for solvent 23 probability of getting stuck= 0.187E-02
N=1600000 E=-.1051092E+04 <E>= -1070.53 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.45 a=0.32 m= 12 MOV R
E0,E1= 0.000000E+00 -0.369553E+01 <E0>,<E1>= 0.0000000E+00-0.2837146E+01 <Us(12,6,1)>= 3.6913 -6.1355 -0.0075
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1070.53078 kcal/mol
Standard deviation = 14.87477 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.50 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53993E+01 kcal/mol
Solute-solvent energy= -2.4516 SD= 0.6715 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4361 SD= 0.67 kcal/mol Correlation coefficient= 0.99968
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4362 kcal/mol
Solute-solvent energy contributions: 0.36913E+01 (1/r**12) -0.61355E+01 (1/r**6) -0.74606E-02 (1/r) kcal/mol
Pressure= 0.110892E+04 atm Virial sum= 0.382590E+02 kcal/mol/A Solute virial sum= -0.294332E-12 kcal/mol/A
Virial sum components= 0.763884E+01 0.186987E+02 0.119215E+02
Solute virial sum components: -0.189857E-12 0.113855E-11 -0.124302E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61391E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28371E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1600000 is -.412054E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.640696 -20.744419 -0.016816 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 9673
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.733 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 9)
The smallest, largest and mean solvent acceptance rates= 0.29701 0.37275 0.32415
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.011037 A ; 0.48145 degrees
The total displacement of the solvent system= 43.402451 A
The average solvent displacement square= 17.282318 A**2
The average total solvent displacement= 3.809051 A SD= 1.665368 A
The minimum and maximum total solvent displacements= 0.479855 8.555831 A
Average translational correlation between successive solvent moves= -0.12976
The acceptance-rate * average displacement**2= 0.000039 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005468 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10029E-04 0.11558E-04 0.15084E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.99661E-05 0.12333E-04 0.14708E-04
Number of crossing to neighboring cells in the current run:
0 95840 94327 92686 321 372 92219 398 377 91749
295 314 248 0 0 242 0 1 92127 292
275 253 1 1 226 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97314 0.99131 ( -55.76 56.80 deg)
Average solvent orientational correlation between start and end= 0.04788 +/- 0.58170 ( 2.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5512E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9264E+00 0.1019E+01 0.9506E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1573E+06 kcal/mol
The oldest position is 1675 configurations old for solvent 66 probability of getting stuck= 0.187E+00
N=1700000 E=-.1064400E+04 <E>= -1069.53 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.47 a=0.32 m= 88 MOV A
E0,E1= 0.000000E+00 -0.343733E+01 <E0>,<E1>= 0.0000000E+00-0.2868164E+01 <Us(12,6,1)>= 3.6672 -6.1232 -0.0151
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.53171 kcal/mol
Standard deviation = 15.16677 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.96 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53993E+01 kcal/mol
Solute-solvent energy= -2.4711 SD= 0.6658 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4562 SD= 0.67 kcal/mol Correlation coefficient= 0.99968
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4566 kcal/mol
Solute-solvent energy contributions: 0.36672E+01 (1/r**12) -0.61232E+01 (1/r**6) -0.15098E-01 (1/r) kcal/mol
Pressure= 0.105592E+04 atm Virial sum= 0.456855E+02 kcal/mol/A Solute virial sum= -0.988779E-12 kcal/mol/A
Virial sum components= 0.101010E+02 0.210971E+02 0.144873E+02
Solute virial sum components: -0.892831E-12 -0.778684E-12 0.682737E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61791E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28682E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1700000 is -.420492E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.532034 -20.702921 -0.034031 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10326
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.719 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 8)
The smallest, largest and mean solvent acceptance rates= 0.30001 0.37317 0.32495
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.010809 A ; 0.47362 degrees
The total displacement of the solvent system= 45.706299 A
The average solvent displacement square= 19.165743 A**2
The average total solvent displacement= 3.981296 A SD= 1.820721 A
The minimum and maximum total solvent displacements= 0.392062 9.884556 A
Average translational correlation between successive solvent moves= -0.12939
The acceptance-rate * average displacement**2= 0.000038 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.005364 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10763E-04 0.12366E-04 0.15076E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10646E-04 0.12946E-04 0.14832E-04
Number of crossing to neighboring cells in the current run:
0 96185 94585 93021 321 372 92589 398 377 92011
295 314 251 0 0 248 0 1 92401 292
275 253 1 1 228 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99033 0.99408 ( -56.74 56.96 deg)
Average solvent orientational correlation between start and end= 0.06682 +/- 0.63110 ( 3.83 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.5031E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9138E+00 0.9061E+00 0.8519E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1436E+06 kcal/mol
The oldest position is 1550 configurations old for solvent 69 probability of getting stuck= 0.260E+00
N=1800000 E=-.1048743E+04 <E>= -1068.98 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.48 a=0.33 m= 100 MOV R
E0,E1= 0.000000E+00 -0.294486E+01 <E0>,<E1>= 0.0000000E+00-0.2874862E+01 <Us(12,6,1)>= 3.6884 -6.1521 -0.0146
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.97542 kcal/mol
Standard deviation = 15.13865 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.92 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.53993E+01 kcal/mol
Solute-solvent energy= -2.4784 SD= 0.6736 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4635 SD= 0.67 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4642 kcal/mol
Solute-solvent energy contributions: 0.36884E+01 (1/r**12) -0.61521E+01 (1/r**6) -0.14635E-01 (1/r) kcal/mol
Pressure= 0.105621E+04 atm Virial sum= 0.456439E+02 kcal/mol/A Solute virial sum= -0.472067E-11 kcal/mol/A
Virial sum components= 0.116207E+02 0.204090E+02 0.136142E+02
Solute virial sum components: -0.378569E-11 -0.117333E-11 0.238349E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61881E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28749E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1800000 is -.420633E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.627394 -20.800734 -0.032988 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 10991
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.706 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 10 (for solvent 83)
The smallest, largest and mean solvent acceptance rates= 0.29992 0.37295 0.32515
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009935 A ; 0.43291 degrees
The total displacement of the solvent system= 47.039764 A
The average solvent displacement square= 20.300360 A**2
The average total solvent displacement= 4.153729 A SD= 1.745535 A
The minimum and maximum total solvent displacements= 0.895771 9.897147 A
Average translational correlation between successive solvent moves= -0.12917
The acceptance-rate * average displacement**2= 0.000032 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004933 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10985E-04 0.13486E-04 0.14454E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11683E-04 0.14097E-04 0.14732E-04
Number of crossing to neighboring cells in the current run:
0 96463 94858 93278 321 372 92898 398 377 92218
295 314 252 0 0 255 0 1 92694 292
275 258 1 1 236 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99647 0.95156 ( -57.09 54.52 deg)
Average solvent orientational correlation between start and end= 0.00904 +/- 0.55901 ( 0.52 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4975E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8746E+00 0.8975E+00 0.8518E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1420E+06 kcal/mol
The oldest position is 1671 configurations old for solvent 90 probability of getting stuck= 0.183E+00
N=1900000 E=-.1094410E+04 <E>= -1069.33 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.51 a=0.32 m= 79 MOV R
E0,E1= 0.000000E+00 -0.421037E+01 <E0>,<E1>= 0.0000000E+00-0.2937810E+01 <Us(12,6,1)>= 3.6230 -6.1224 -0.0148
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.32584 kcal/mol
Standard deviation = 15.02328 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.73 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.5141 SD= 0.6778 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4989 SD= 0.68 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4992 kcal/mol
Solute-solvent energy contributions: 0.36230E+01 (1/r**12) -0.61224E+01 (1/r**6) -0.14805E-01 (1/r) kcal/mol
Pressure= 0.109648E+04 atm Virial sum= 0.400017E+02 kcal/mol/A Solute virial sum= 0.771891E-12 kcal/mol/A
Virial sum components= 0.996074E+01 0.181859E+02 0.118551E+02
Solute virial sum components: 0.259490E-12 0.596399E-12 -0.839972E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.63213E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29378E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 1900000 is -.440045E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.332914 -20.699989 -0.033371 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11583
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.722 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 14 c= -3.8 -5.5 3.4 Eb= -23.575 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 38 successive rejections)
Solvent 91 c= 4.7 1.8 -0.3 Eb= -16.388 E(slt-slv/12-6-1)= 0.0 0.1 0.0 ( 22 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 38 (for solvent 14)
The smallest, largest and mean solvent acceptance rates= 0.29704 0.37373 0.32473
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.009015 A ; 0.39601 degrees
The total displacement of the solvent system= 47.868168 A
The average solvent displacement square= 21.021666 A**2
The average total solvent displacement= 4.256520 A SD= 1.704025 A
The minimum and maximum total solvent displacements= 0.612217 9.916150 A
Average translational correlation between successive solvent moves= -0.12908
The acceptance-rate * average displacement**2= 0.000026 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004474 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10695E-04 0.12859E-04 0.13133E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11820E-04 0.13841E-04 0.14040E-04
Number of crossing to neighboring cells in the current run:
0 96799 95119 93655 321 372 93334 398 377 92677
295 314 252 0 0 255 0 1 93134 292
275 258 1 1 236 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98063 0.97647 ( -56.19 55.95 deg)
Average solvent orientational correlation between start and end= -0.03882 +/- 0.56918 ( -2.22 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4910E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8353E+00 0.8542E+00 0.8335E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1401E+06 kcal/mol
The oldest position is 3647 configurations old for solvent 14 probability of getting stuck= 0.174E-03
N=2000000 E=-.1052802E+04 <E>= -1069.82 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.51 a=0.32 m= 5 MOV A
E0,E1= 0.000000E+00 -0.273610E+01 <E0>,<E1>= 0.0000000E+00-0.2933079E+01 <Us(12,6,1)>= 3.6474 -6.1466 -0.0147
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.81714 kcal/mol
Standard deviation = 15.22113 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 12.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.5139 SD= 0.6853 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4978 SD= 0.69 kcal/mol Correlation coefficient= 0.99968
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4984 kcal/mol
Solute-solvent energy contributions: 0.36474E+01 (1/r**12) -0.61466E+01 (1/r**6) -0.14722E-01 (1/r) kcal/mol
Pressure= 0.113785E+04 atm Virial sum= 0.342060E+02 kcal/mol/A Solute virial sum= -0.313458E-11 kcal/mol/A
Virial sum components= 0.846355E+01 0.166267E+02 0.911577E+01
Solute virial sum components: -0.310127E-12 -0.679867E-13 -0.275646E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.63162E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.29331E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2000000 is -.437232E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.442867 -20.782001 -0.033184 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12155
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.730 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 78)
The smallest, largest and mean solvent acceptance rates= 0.29451 0.37067 0.32438
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008627 A ; 0.37625 degrees
The total displacement of the solvent system= 48.584846 A
The average solvent displacement square= 21.655848 A**2
The average total solvent displacement= 4.281378 A SD= 1.823636 A
The minimum and maximum total solvent displacements= 0.770219 9.008506 A
Average translational correlation between successive solvent moves= -0.12940
The acceptance-rate * average displacement**2= 0.000024 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004278 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10384E-04 0.12759E-04 0.12598E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11772E-04 0.13652E-04 0.12835E-04
Number of crossing to neighboring cells in the current run:
0 97094 95423 93978 324 376 93640 404 379 93057
295 314 253 0 0 255 0 1 93493 292
275 258 1 1 237 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99333 0.99958 ( -56.91 57.27 deg)
Average solvent orientational correlation between start and end= -0.03884 +/- 0.59086 ( -2.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4688E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8166E+00 0.7767E+00 0.7897E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1338E+06 kcal/mol
The oldest position is 1391 configurations old for solvent 73 probability of getting stuck= 0.487E+00
N=2100000 E=-.1063513E+04 <E>= -1069.67 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.50 a=0.32 m= 105 MOV A
E0,E1= 0.000000E+00 -0.266512E+01 <E0>,<E1>= 0.0000000E+00-0.2893125E+01 <Us(12,6,1)>= 3.7256 -6.2049 -0.0169
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.67218 kcal/mol
Standard deviation = 15.09133 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.84 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4962 SD= 0.6984 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4798 SD= 0.70 kcal/mol Correlation coefficient= 0.99969
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4806 kcal/mol
Solute-solvent energy contributions: 0.37256E+01 (1/r**12) -0.62049E+01 (1/r**6) -0.16945E-01 (1/r) kcal/mol
Pressure= 0.110108E+04 atm Virial sum= 0.393577E+02 kcal/mol/A Solute virial sum= -0.288600E-11 kcal/mol/A
Virial sum components= 0.106639E+02 0.180179E+02 0.106760E+02
Solute virial sum components: 0.249960E-12 -0.174544E-11 -0.139052E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.62529E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28931E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2100000 is -.422175E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.795385 -20.978937 -0.038194 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12794
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.744 at stepsize 0.01 max/2 at 0.16 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 95)
The smallest, largest and mean solvent acceptance rates= 0.29830 0.36654 0.32474
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008608 A ; 0.37447 degrees
The total displacement of the solvent system= 50.095901 A
The average solvent displacement square= 23.023848 A**2
The average total solvent displacement= 4.467681 A SD= 1.750336 A
The minimum and maximum total solvent displacements= 0.878651 8.961165 A
Average translational correlation between successive solvent moves= -0.12950
The acceptance-rate * average displacement**2= 0.000024 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.004270 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11262E-04 0.12843E-04 0.12752E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12298E-04 0.13314E-04 0.12336E-04
Number of crossing to neighboring cells in the current run:
0 97388 95722 94428 324 376 94035 404 380 93427
296 315 253 0 0 255 0 1 93773 292
278 258 1 1 237 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97052 0.99427 ( -55.61 56.97 deg)
Average solvent orientational correlation between start and end= -0.02731 +/- 0.59932 ( -1.56 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.4137E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7140E+00 0.7355E+00 0.7588E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1181E+06 kcal/mol
The oldest position is 1732 configurations old for solvent 95 probability of getting stuck= 0.184E+00
N=2200000 E=-.1067530E+04 <E>= -1069.56 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.50 a=0.32 m= 35 MOV R
E0,E1= 0.000000E+00 -0.217895E+01 <E0>,<E1>= 0.0000000E+00-0.2891292E+01 <Us(12,6,1)>= 3.7521 -6.2303 -0.0205
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.56112 kcal/mol
Standard deviation = 14.91067 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.56 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4987 SD= 0.6931 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4823 SD= 0.69 kcal/mol Correlation coefficient= 0.99968
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4830 kcal/mol
Solute-solvent energy contributions: 0.37521E+01 (1/r**12) -0.62303E+01 (1/r**6) -0.20517E-01 (1/r) kcal/mol
Pressure= 0.107770E+04 atm Virial sum= 0.426328E+02 kcal/mol/A Solute virial sum= -0.534144E-11 kcal/mol/A
Virial sum components= 0.130299E+02 0.175665E+02 0.120364E+02
Solute virial sum components: -0.161341E-11 -0.222929E-11 -0.149874E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.62402E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28913E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2200000 is -.419625E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 16.914921 -21.064928 -0.046245 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13408
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.738 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 38)
The smallest, largest and mean solvent acceptance rates= 0.29751 0.36458 0.32479
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.008031 A ; 0.35042 degrees
The total displacement of the solvent system= 50.570221 A
The average solvent displacement square= 23.461901 A**2
The average total solvent displacement= 4.511731 A SD= 1.762438 A
The minimum and maximum total solvent displacements= 0.883135 9.701401 A
Average translational correlation between successive solvent moves= -0.12955
The acceptance-rate * average displacement**2= 0.000021 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003984 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10803E-04 0.12474E-04 0.10804E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12078E-04 0.12686E-04 0.10695E-04
Number of crossing to neighboring cells in the current run:
0 97747 96186 94811 324 376 94514 406 380 93781
296 315 253 0 0 255 0 1 94159 292
278 258 1 1 237 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99923 0.98935 ( -57.25 56.69 deg)
Average solvent orientational correlation between start and end= -0.00172 +/- 0.60538 ( -0.10 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3985E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6555E+00 0.7336E+00 0.7131E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1137E+06 kcal/mol
The oldest position is 2028 configurations old for solvent 38 probability of getting stuck= 0.607E-01
N=2300000 E=-.1077729E+04 <E>= -1069.82 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.48 a=0.32 m= 37 MOV R
E0,E1= 0.000000E+00 -0.289912E+01 <E0>,<E1>= 0.0000000E+00-0.2849297E+01 <Us(12,6,1)>= 3.8324 -6.2902 -0.0219
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.82483 kcal/mol
Standard deviation = 14.83273 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.44 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4797 SD= 0.7080 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4632 SD= 0.71 kcal/mol Correlation coefficient= 0.99970
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4643 kcal/mol
Solute-solvent energy contributions: 0.38324E+01 (1/r**12) -0.62902E+01 (1/r**6) -0.21871E-01 (1/r) kcal/mol
Pressure= 0.105458E+04 atm Virial sum= 0.458730E+02 kcal/mol/A Solute virial sum= -0.237609E-11 kcal/mol/A
Virial sum components= 0.141991E+02 0.187419E+02 0.129320E+02
Solute virial sum components: -0.535957E-12 -0.839976E-12 -0.100016E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.61595E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28493E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2300000 is -.404005E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.276834 -21.267591 -0.049297 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 14055
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.733 at stepsize 0.01 max/2 at 0.17 max/3 at 0.24 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 54)
The smallest, largest and mean solvent acceptance rates= 0.29548 0.36212 0.32483
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007696 A ; 0.33618 degrees
The total displacement of the solvent system= 50.980911 A
The average solvent displacement square= 23.844526 A**2
The average total solvent displacement= 4.550881 A SD= 1.770313 A
The minimum and maximum total solvent displacements= 1.075411 9.362687 A
Average translational correlation between successive solvent moves= -0.12932
The acceptance-rate * average displacement**2= 0.000019 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003819 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10367E-04 0.11753E-04 0.93746E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11765E-04 0.12047E-04 0.90739E-05
Number of crossing to neighboring cells in the current run:
0 98081 96604 95071 324 377 94747 406 381 94069
296 315 253 0 0 255 0 1 94510 292
278 258 1 1 237 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99976 0.99186 ( -57.28 56.83 deg)
Average solvent orientational correlation between start and end= 0.00743 +/- 0.61582 ( 0.43 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3848E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6667E+00 0.7035E+00 0.6827E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1098E+06 kcal/mol
The oldest position is 2076 configurations old for solvent 54 probability of getting stuck= 0.414E-01
N=2400000 E=-.1040609E+04 <E>= -1069.40 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.46 a=0.32 m= 19 MOV R
E0,E1= 0.000000E+00 -0.245265E+01 <E0>,<E1>= 0.0000000E+00-0.2808910E+01 <Us(12,6,1)>= 3.8961 -6.3340 -0.0216
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.40314 kcal/mol
Standard deviation = 14.93435 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.60 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4595 SD= 0.7268 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4434 SD= 0.73 kcal/mol Correlation coefficient= 0.99971
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4441 kcal/mol
Solute-solvent energy contributions: 0.38961E+01 (1/r**12) -0.63340E+01 (1/r**6) -0.21638E-01 (1/r) kcal/mol
Pressure= 0.105500E+04 atm Virial sum= 0.458132E+02 kcal/mol/A Solute virial sum= -0.273412E-11 kcal/mol/A
Virial sum components= 0.138489E+02 0.190302E+02 0.129341E+02
Solute virial sum components: -0.197390E-11 -0.550002E-12 -0.210217E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.60730E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.28089E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2400000 is -.390042E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.563894 -21.415541 -0.048772 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 14643
Number of full round-off error eliminations= 8
Number of geometry improvement trys= 8 failures= 0
Maximum solvent acceptance rate= 0.702 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 69 c= 5.6 -0.2 -2.3 Eb= -26.977 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 69)
The smallest, largest and mean solvent acceptance rates= 0.29242 0.35869 0.32473
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007282 A ; 0.31920 degrees
The total displacement of the solvent system= 53.799515 A
The average solvent displacement square= 26.554018 A**2
The average total solvent displacement= 4.811586 A SD= 1.844630 A
The minimum and maximum total solvent displacements= 0.962450 9.621141 A
Average translational correlation between successive solvent moves= -0.12934
The acceptance-rate * average displacement**2= 0.000017 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003613 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11574E-04 0.12438E-04 0.11590E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.12038E-04 0.11676E-04 0.99081E-05
Number of crossing to neighboring cells in the current run:
0 98363 96907 95414 326 381 95051 409 385 94542
296 315 257 0 0 261 0 1 95011 293
278 264 1 1 248 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98906 0.98144 ( -56.67 56.23 deg)
Average solvent orientational correlation between start and end= -0.07216 +/- 0.56271 ( -4.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3648E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6561E+00 0.6838E+00 0.6467E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.1041E+06 kcal/mol
The oldest position is 2631 configurations old for solvent 69 probability of getting stuck= 0.593E-02
N=2500000 E=-.1076413E+04 <E>= -1069.25 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.43 a=0.32 m= 7 MOV A
E0,E1= 0.000000E+00 0.409325E+01 <E0>,<E1>= 0.0000000E+00-0.2757337E+01 <Us(12,6,1)>= 3.9840 -6.3950 -0.0240
Accumulators are refreshed at Nmc= 2500000 Energy changes: total= 0.536E-02 solute-solvent= 0.477E-07 solvent-solvent= 0.537E-02
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1069.25434 kcal/mol
Standard deviation = 14.88481 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.52 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4349 SD= 0.7480 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.4187 SD= 0.75 kcal/mol Correlation coefficient= 0.99973
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.4195 kcal/mol
Solute-solvent energy contributions: 0.39840E+01 (1/r**12) -0.63950E+01 (1/r**6) -0.23959E-01 (1/r) kcal/mol
Pressure= 0.103519E+04 atm Virial sum= 0.485892E+02 kcal/mol/A Solute virial sum= -0.130680E-10 kcal/mol/A
Virial sum components= 0.146116E+02 0.201448E+02 0.138328E+02
Solute virial sum components: -0.294302E-11 -0.264742E-11 -0.747754E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.59611E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.27573E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2500000 is -.371553E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 17.960354 -21.621881 -0.054004 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 15232
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.660 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 38)
The smallest, largest and mean solvent acceptance rates= 0.29344 0.36094 0.32482
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.007094 A ; 0.31166 degrees
The total displacement of the solvent system= 53.807934 A
The average solvent displacement square= 26.562328 A**2
The average total solvent displacement= 4.794468 A SD= 1.890874 A
The minimum and maximum total solvent displacements= 1.386047 9.836561 A
Average translational correlation between successive solvent moves= -0.12930
The acceptance-rate * average displacement**2= 0.000016 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003521 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10898E-04 0.11488E-04 0.92457E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11847E-04 0.11412E-04 0.92999E-05
Number of crossing to neighboring cells in the current run:
0 98677 97299 95705 328 381 95335 409 385 94901
297 315 257 0 0 267 0 1 95423 293
278 270 1 1 249 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97980 0.94747 ( -56.14 54.29 deg)
Average solvent orientational correlation between start and end= -0.08295 +/- 0.56650 ( -4.75 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3471E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6360E+00 0.6092E+00 0.6156E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9906E+05 kcal/mol
The oldest position is 2780 configurations old for solvent 38 probability of getting stuck= 0.400E-02
N=2600000 E=-.1072320E+04 <E>= -1068.84 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.38 a=0.33 m= 68 MOV A
E0,E1= 0.000000E+00 -0.155816E+01 <E0>,<E1>= 0.0000000E+00-0.2654335E+01 <Us(12,6,1)>= 4.1037 -6.4563 -0.0257
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.83663 kcal/mol
Standard deviation = 14.89912 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.54 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3784 SD= 0.8191 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3615 SD= 0.82 kcal/mol Correlation coefficient= 0.99977
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3634 kcal/mol
Solute-solvent energy contributions: 0.41037E+01 (1/r**12) -0.64563E+01 (1/r**6) -0.25708E-01 (1/r) kcal/mol
Pressure= 0.103149E+04 atm Virial sum= 0.491071E+02 kcal/mol/A Solute virial sum= -0.276917E-11 kcal/mol/A
Virial sum components= 0.153807E+02 0.201121E+02 0.136142E+02
Solute virial sum components: -0.149057E-11 -0.748077E-12 -0.530515E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57573E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26543E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2600000 is -.338751E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.499565 -21.829130 -0.057946 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 15839
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.685 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 21)
The smallest, largest and mean solvent acceptance rates= 0.29766 0.35972 0.32506
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006921 A ; 0.30203 degrees
The total displacement of the solvent system= 55.251217 A
The average solvent displacement square= 28.006395 A**2
The average total solvent displacement= 4.926752 A SD= 1.932229 A
The minimum and maximum total solvent displacements= 1.187908 10.343390 A
Average translational correlation between successive solvent moves= -0.12904
The acceptance-rate * average displacement**2= 0.000016 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003437 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11095E-04 0.11434E-04 0.96325E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11751E-04 0.11043E-04 0.96771E-05
Number of crossing to neighboring cells in the current run:
0 99227 97828 96055 328 381 95673 409 386 95360
297 315 258 0 0 271 0 1 95903 295
279 271 1 1 251 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98147 0.99161 ( -56.23 56.81 deg)
Average solvent orientational correlation between start and end= -0.03786 +/- 0.58236 ( -2.17 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3422E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6258E+00 0.5785E+00 0.5959E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9764E+05 kcal/mol
The oldest position is 1844 configurations old for solvent 21 probability of getting stuck= 0.128E+00
N=2700000 E=-.1080900E+04 <E>= -1068.36 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.37 a=0.33 m= 105 MOV A
E0,E1= 0.000000E+00 -0.192455E+01 <E0>,<E1>= 0.0000000E+00-0.2631479E+01 <Us(12,6,1)>= 4.1465 -6.4863 -0.0283
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1068.35735 kcal/mol
Standard deviation = 14.97245 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.66 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3681 SD= 0.8158 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3511 SD= 0.82 kcal/mol Correlation coefficient= 0.99976
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3530 kcal/mol
Solute-solvent energy contributions: 0.41465E+01 (1/r**12) -0.64863E+01 (1/r**6) -0.28339E-01 (1/r) kcal/mol
Pressure= 0.103024E+04 atm Virial sum= 0.492831E+02 kcal/mol/A Solute virial sum= -0.387175E-11 kcal/mol/A
Virial sum components= 0.157836E+02 0.204842E+02 0.130153E+02
Solute virial sum components: -0.207242E-11 -0.811482E-12 -0.987841E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57120E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26315E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2700000 is -.330168E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.692705 -21.930508 -0.063876 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 16455
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.672 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 106)
The smallest, largest and mean solvent acceptance rates= 0.29943 0.35990 0.32522
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006641 A ; 0.29182 degrees
The total displacement of the solvent system= 55.553143 A
The average solvent displacement square= 28.313318 A**2
The average total solvent displacement= 4.890014 A SD= 2.097876 A
The minimum and maximum total solvent displacements= 1.236681 10.286160 A
Average translational correlation between successive solvent moves= -0.12919
The acceptance-rate * average displacement**2= 0.000014 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003298 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11195E-04 0.10837E-04 0.89033E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11658E-04 0.10801E-04 0.94858E-05
Number of crossing to neighboring cells in the current run:
0 99588 98194 96425 328 383 96042 410 387 95614
297 315 259 0 0 271 0 1 96193 295
279 272 1 1 251 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95537 0.99865 ( -54.74 57.22 deg)
Average solvent orientational correlation between start and end= -0.07143 +/- 0.57863 ( -4.09 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3327E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6111E+00 0.5501E+00 0.6117E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9494E+05 kcal/mol
The oldest position is 2081 configurations old for solvent 19 probability of getting stuck= 0.409E-01
N=2800000 E=-.1059056E+04 <E>= -1067.86 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.34 a=0.33 m= 78 MOV R
E0,E1= 0.000000E+00 -0.205251E+01 <E0>,<E1>= 0.0000000E+00-0.2577078E+01 <Us(12,6,1)>= 4.2020 -6.5098 -0.0294
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.86234 kcal/mol
Standard deviation = 15.03858 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.76 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3373 SD= 0.8459 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3206 SD= 0.85 kcal/mol Correlation coefficient= 0.99978
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3221 kcal/mol
Solute-solvent energy contributions: 0.42020E+01 (1/r**12) -0.65098E+01 (1/r**6) -0.29419E-01 (1/r) kcal/mol
Pressure= 0.104042E+04 atm Virial sum= 0.478558E+02 kcal/mol/A Solute virial sum= -0.206419E-11 kcal/mol/A
Virial sum components= 0.152569E+02 0.196817E+02 0.129172E+02
Solute virial sum components: -0.839956E-12 -0.418069E-13 -0.118243E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55966E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25771E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2800000 is -.313369E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.942741 -22.010124 -0.066311 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 17119
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.683 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 98)
The smallest, largest and mean solvent acceptance rates= 0.29904 0.35866 0.32537
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006409 A ; 0.28110 degrees
The total displacement of the solvent system= 56.893906 A
The average solvent displacement square= 29.696482 A**2
The average total solvent displacement= 4.973172 A SD= 2.228013 A
The minimum and maximum total solvent displacements= 0.424919 10.724944 A
Average translational correlation between successive solvent moves= -0.12899
The acceptance-rate * average displacement**2= 0.000013 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003184 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11333E-04 0.11142E-04 0.96387E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11522E-04 0.10468E-04 0.97940E-05
Number of crossing to neighboring cells in the current run:
0 99902 98531 96704 328 383 96338 410 387 95900
298 316 259 0 0 271 0 1 96500 295
279 272 1 1 251 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98051 0.97771 ( -56.18 56.02 deg)
Average solvent orientational correlation between start and end= -0.05695 +/- 0.58034 ( -3.26 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3236E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6000E+00 0.5384E+00 0.5635E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.9233E+05 kcal/mol
The oldest position is 1432 configurations old for solvent 2 probability of getting stuck= 0.357E+00
N=2900000 E=-.1066592E+04 <E>= -1067.41 Emn= -1134.6 ( 543K) Emx= -1006.0 ( 364K) Us= -2.32 a=0.33 m= 44 MOV A
E0,E1= 0.000000E+00 -0.175954E+01 <E0>,<E1>= 0.0000000E+00-0.2536783E+01 <Us(12,6,1)>= 4.2528 -6.5378 -0.0307
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1067.40882 kcal/mol
Standard deviation = 15.14553 Range= 128.598 kcal/mol
Constant volume excess heat capacity= 11.93 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3157 SD= 0.8520 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2994 SD= 0.85 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3005 kcal/mol
Solute-solvent energy contributions: 0.42528E+01 (1/r**12) -0.65378E+01 (1/r**6) -0.30671E-01 (1/r) kcal/mol
Pressure= 0.103086E+04 atm Virial sum= 0.491958E+02 kcal/mol/A Solute virial sum= -0.319442E-11 kcal/mol/A
Virial sum components= 0.151706E+02 0.199068E+02 0.141184E+02
Solute virial sum components: -0.994993E-12 -0.129987E-11 -0.899559E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55222E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25368E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 2900000 is -.300215E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.171753 -22.104773 -0.069133 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 17788
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.689 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 79 c= 0.9 -3.7 1.8 Eb= -22.406 E(slt-slv/12-6-1)= 0.0 0.2 0.0 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 23 (for solvent 79)
The smallest, largest and mean solvent acceptance rates= 0.30136 0.35773 0.32560
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006205 A ; 0.27122 degrees
The total displacement of the solvent system= 58.081326 A
The average solvent displacement square= 30.948996 A**2
The average total solvent displacement= 5.078880 A SD= 2.270237 A
The minimum and maximum total solvent displacements= 1.388143 11.930370 A
Average translational correlation between successive solvent moves= -0.12907
The acceptance-rate * average displacement**2= 0.000013 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003083 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11393E-04 0.11234E-04 0.10326E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11435E-04 0.10464E-04 0.10127E-04
Number of crossing to neighboring cells in the current run:
0 100173 98830 96984 332 387 96646 415 389 96183
300 316 259 0 0 271 0 1 96717 295
279 272 1 1 251 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94679 0.96001 ( -54.25 55.00 deg)
Average solvent orientational correlation between start and end= -0.03436 +/- 0.53994 ( -1.97 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2993E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5493E+00 0.5076E+00 0.5167E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8540E+05 kcal/mol
The oldest position is 3139 configurations old for solvent 79 probability of getting stuck= 0.119E-02
N=3000000 E=-.1030492E+04 <E>= -1066.49 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.29 a=0.33 m= 37 MOV R
E0,E1= 0.000000E+00 -0.322469E+01 <E0>,<E1>= 0.0000000E+00-0.2497165E+01 <Us(12,6,1)>= 4.3079 -6.5737 -0.0292
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.49500 kcal/mol
Standard deviation = 15.83784 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.04 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.2949 SD= 0.8579 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2787 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2797 kcal/mol
Solute-solvent energy contributions: 0.43079E+01 (1/r**12) -0.65737E+01 (1/r**6) -0.29207E-01 (1/r) kcal/mol
Pressure= 0.100351E+04 atm Virial sum= 0.530280E+02 kcal/mol/A Solute virial sum= -0.128318E-11 kcal/mol/A
Virial sum components= 0.165364E+02 0.216031E+02 0.148885E+02
Solute virial sum components: -0.119519E-11 0.103583E-12 -0.191574E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.54371E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24972E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3000000 is -.287117E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.420530 -22.225870 -0.065834 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 18427
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.683 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 80)
The smallest, largest and mean solvent acceptance rates= 0.30096 0.35489 0.32615
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.006195 A ; 0.27112 degrees
The total displacement of the solvent system= 59.778179 A
The average solvent displacement square= 32.783768 A**2
The average total solvent displacement= 5.198461 A SD= 2.399952 A
The minimum and maximum total solvent displacements= 1.065453 12.382257 A
Average translational correlation between successive solvent moves= -0.12893
The acceptance-rate * average displacement**2= 0.000013 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.003082 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11944E-04 0.11256E-04 0.11128E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11386E-04 0.10342E-04 0.10585E-04
Number of crossing to neighboring cells in the current run:
0 100584 99176 97337 332 387 96950 415 389 96533
308 318 260 0 0 273 0 1 96935 296
283 275 1 1 253 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99554 0.94422 ( -57.04 54.10 deg)
Average solvent orientational correlation between start and end= -0.00738 +/- 0.53923 ( -0.42 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2806E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5483E+00 0.4972E+00 0.4992E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8006E+05 kcal/mol
The oldest position is 2111 configurations old for solvent 72 probability of getting stuck= 0.398E-01
N=3100000 E=-.1072778E+04 <E>= -1066.62 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.27 a=0.33 m= 30 MOV R
E0,E1= 0.000000E+00 -0.202710E+01 <E0>,<E1>= 0.0000000E+00-0.2454905E+01 <Us(12,6,1)>= 4.3786 -6.6248 -0.0280
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.62175 kcal/mol
Standard deviation = 15.83506 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.04 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.2742 SD= 0.8631 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2581 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2588 kcal/mol
Solute-solvent energy contributions: 0.43786E+01 (1/r**12) -0.66248E+01 (1/r**6) -0.27953E-01 (1/r) kcal/mol
Pressure= 0.100663E+04 atm Virial sum= 0.525900E+02 kcal/mol/A Solute virial sum= -0.276626E-11 kcal/mol/A
Virial sum components= 0.163151E+02 0.215482E+02 0.147267E+02
Solute virial sum components: -0.162138E-11 -0.793694E-12 -0.351185E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53537E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24549E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3100000 is -.272303E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.738907 -22.398930 -0.063007 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 19007
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.692 at stepsize 0.01 max/2 at 0.18 max/3 at 0.25 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 66)
The smallest, largest and mean solvent acceptance rates= 0.30184 0.35577 0.32598
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005595 A ; 0.24432 degrees
The total displacement of the solvent system= 60.714897 A
The average solvent displacement square= 33.819252 A**2
The average total solvent displacement= 5.277608 A SD= 2.442561 A
The minimum and maximum total solvent displacements= 1.096463 12.353287 A
Average translational correlation between successive solvent moves= -0.12900
The acceptance-rate * average displacement**2= 0.000010 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002782 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11868E-04 0.11200E-04 0.10795E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11392E-04 0.10489E-04 0.10965E-04
Number of crossing to neighboring cells in the current run:
0 100908 99426 97693 334 388 97283 424 391 96910
310 319 260 0 0 273 0 1 97293 298
284 276 1 1 254 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99375 0.94955 ( -56.94 54.41 deg)
Average solvent orientational correlation between start and end= -0.03043 +/- 0.59257 ( -1.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2942E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5414E+00 0.5094E+00 0.5189E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8395E+05 kcal/mol
The oldest position is 1576 configurations old for solvent 66 probability of getting stuck= 0.255E+00
N=3200000 E=-.1039736E+04 <E>= -1066.56 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.28 a=0.33 m= 14 MOV R
E0,E1= 0.000000E+00 -0.405732E+01 <E0>,<E1>= 0.0000000E+00-0.2469969E+01 <Us(12,6,1)>= 4.3740 -6.6308 -0.0274
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1066.56073 kcal/mol
Standard deviation = 15.75182 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.2841 SD= 0.8583 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2681 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2690 kcal/mol
Solute-solvent energy contributions: 0.43740E+01 (1/r**12) -0.66308E+01 (1/r**6) -0.27393E-01 (1/r) kcal/mol
Pressure= 0.101072E+04 atm Virial sum= 0.520171E+02 kcal/mol/A Solute virial sum= 0.135607E-12 kcal/mol/A
Virial sum components= 0.168663E+02 0.205573E+02 0.145936E+02
Solute virial sum components: -0.486694E-13 -0.716323E-13 0.255909E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53814E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24700E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3200000 is -.276219E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.718502 -22.418943 -0.061745 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 19601
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 40 c= 5.6 -3.0 -6.8 Eb= -22.220 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 27 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 27 (for solvent 40)
The smallest, largest and mean solvent acceptance rates= 0.30230 0.35488 0.32594
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005487 A ; 0.23990 degrees
The total displacement of the solvent system= 63.080200 A
The average solvent displacement square= 36.505611 A**2
The average total solvent displacement= 5.514725 A SD= 2.468485 A
The minimum and maximum total solvent displacements= 1.162392 12.541466 A
Average translational correlation between successive solvent moves= -0.12890
The acceptance-rate * average displacement**2= 0.000010 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002729 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12550E-04 0.12015E-04 0.13044E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11566E-04 0.10802E-04 0.12206E-04
Number of crossing to neighboring cells in the current run:
0 101261 99749 98029 335 390 97666 433 391 97222
311 320 260 0 0 274 0 1 97722 299
285 276 1 1 255 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98758 0.99052 ( -56.58 56.75 deg)
Average solvent orientational correlation between start and end= 0.03789 +/- 0.59717 ( 2.17 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2831E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4614E+00 0.5075E+00 0.5035E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.8079E+05 kcal/mol
The oldest position is 2941 configurations old for solvent 40 probability of getting stuck= 0.258E-02
N=3300000 E=-.1055131E+04 <E>= -1065.99 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.29 a=0.33 m= 54 MOV R
E0,E1= 0.000000E+00 -0.544197E+00 <E0>,<E1>= 0.0000000E+00-0.2472921E+01 <Us(12,6,1)>= 4.3804 -6.6412 -0.0261
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.98977 kcal/mol
Standard deviation = 16.05925 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.41 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.2868 SD= 0.8556 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2712 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2720 kcal/mol
Solute-solvent energy contributions: 0.43804E+01 (1/r**12) -0.66412E+01 (1/r**6) -0.26062E-01 (1/r) kcal/mol
Pressure= 0.100439E+04 atm Virial sum= 0.529047E+02 kcal/mol/A Solute virial sum= -0.290443E-11 kcal/mol/A
Virial sum components= 0.169942E+02 0.195976E+02 0.163129E+02
Solute virial sum components: -0.690544E-12 -0.131896E-11 -0.894927E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.53782E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.24729E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3300000 is -.276572E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.747122 -22.454100 -0.058745 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 20256
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.671 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 60)
The smallest, largest and mean solvent acceptance rates= 0.30134 0.35572 0.32629
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005542 A ; 0.24288 degrees
The total displacement of the solvent system= 63.204666 A
The average solvent displacement square= 36.649815 A**2
The average total solvent displacement= 5.479652 A SD= 2.573563 A
The minimum and maximum total solvent displacements= 1.196716 13.262646 A
Average translational correlation between successive solvent moves= -0.12875
The acceptance-rate * average displacement**2= 0.000010 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002758 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12232E-04 0.11393E-04 0.11989E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11502E-04 0.10955E-04 0.12280E-04
Number of crossing to neighboring cells in the current run:
0 101572 100048 98400 340 390 98041 434 397 97533
315 327 260 0 0 274 0 1 98073 305
289 276 1 1 255 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98411 0.99689 ( -56.39 57.12 deg)
Average solvent orientational correlation between start and end= 0.00677 +/- 0.60461 ( 0.39 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2645E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4649E+00 0.4848E+00 0.4617E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7547E+05 kcal/mol
The oldest position is 1840 configurations old for solvent 60 probability of getting stuck= 0.124E+00
N=3400000 E=-.1078207E+04 <E>= -1065.50 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.31 a=0.33 m= 45 MOV R
E0,E1= 0.000000E+00 -0.440627E+01 <E0>,<E1>= 0.0000000E+00-0.2505927E+01 <Us(12,6,1)>= 4.3459 -6.6261 -0.0252
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.50250 kcal/mol
Standard deviation = 16.14609 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.55 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3054 SD= 0.8560 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.2898 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.2907 kcal/mol
Solute-solvent energy contributions: 0.43459E+01 (1/r**12) -0.66261E+01 (1/r**6) -0.25186E-01 (1/r) kcal/mol
Pressure= 0.101158E+04 atm Virial sum= 0.518971E+02 kcal/mol/A Solute virial sum= 0.448378E-12 kcal/mol/A
Virial sum components= 0.169804E+02 0.183464E+02 0.165703E+02
Solute virial sum components: 0.150179E-12 0.488736E-13 0.249325E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.54447E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25059E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3400000 is -.286842E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.591431 -22.403086 -0.056769 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 20875
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.662 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 33)
The smallest, largest and mean solvent acceptance rates= 0.30187 0.35703 0.32638
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005227 A ; 0.23136 degrees
The total displacement of the solvent system= 64.484550 A
The average solvent displacement square= 38.149147 A**2
The average total solvent displacement= 5.590218 A SD= 2.626520 A
The minimum and maximum total solvent displacements= 0.899584 13.548128 A
Average translational correlation between successive solvent moves= -0.12858
The acceptance-rate * average displacement**2= 0.000009 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002602 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12352E-04 0.11167E-04 0.13004E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11571E-04 0.11138E-04 0.12642E-04
Number of crossing to neighboring cells in the current run:
0 101822 100225 98710 344 390 98417 434 398 97857
315 327 260 0 0 274 0 1 98443 305
289 276 1 1 259 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98703 0.99341 ( -56.55 56.92 deg)
Average solvent orientational correlation between start and end= -0.02114 +/- 0.56168 ( -1.21 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2607E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4576E+00 0.4891E+00 0.4770E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7439E+05 kcal/mol
The oldest position is 1493 configurations old for solvent 12 probability of getting stuck= 0.351E+00
N=3500000 E=-.1056373E+04 <E>= -1065.31 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.33 a=0.33 m= 35 MOV R
E0,E1= 0.000000E+00 -0.368577E+01 <E0>,<E1>= 0.0000000E+00-0.2551514E+01 <Us(12,6,1)>= 4.2736 -6.5767 -0.0249
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.31411 kcal/mol
Standard deviation = 16.05582 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.40 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3280 SD= 0.8554 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3124 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3131 kcal/mol
Solute-solvent energy contributions: 0.42736E+01 (1/r**12) -0.65767E+01 (1/r**6) -0.24883E-01 (1/r) kcal/mol
Pressure= 0.102118E+04 atm Virial sum= 0.505528E+02 kcal/mol/A Solute virial sum= -0.383744E-12 kcal/mol/A
Virial sum components= 0.160387E+02 0.174907E+02 0.170234E+02
Solute virial sum components: 0.141063E-12 -0.461564E-12 -0.632432E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55319E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25515E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3500000 is -.302675E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.265553 -22.236212 -0.056087 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 21522
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.662 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.30259 0.35873 0.32636
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.005043 A ; 0.22000 degrees
The total displacement of the solvent system= 66.117409 A
The average solvent displacement square= 40.105614 A**2
The average total solvent displacement= 5.669138 A SD= 2.822497 A
The minimum and maximum total solvent displacements= 0.835738 15.203352 A
Average translational correlation between successive solvent moves= -0.12863
The acceptance-rate * average displacement**2= 0.000008 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002510 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12652E-04 0.11633E-04 0.12320E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11699E-04 0.11410E-04 0.12903E-04
Number of crossing to neighboring cells in the current run:
0 102033 100473 98942 345 390 98661 434 400 98236
315 328 260 0 0 274 0 1 98845 305
291 276 1 1 259 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96770 0.97587 ( -55.45 55.91 deg)
Average solvent orientational correlation between start and end= -0.10198 +/- 0.59466 ( -5.84 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2578E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4432E+00 0.4582E+00 0.4306E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.7355E+05 kcal/mol
The oldest position is 1511 configurations old for solvent 61 probability of getting stuck= 0.351E+00
N=3600000 E=-.1081684E+04 <E>= -1065.40 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.34 a=0.33 m= 86 MOV R
E0,E1= 0.000000E+00 -0.318213E+01 <E0>,<E1>= 0.0000000E+00-0.2563721E+01 <Us(12,6,1)>= 4.2723 -6.5851 -0.0234
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.39628 kcal/mol
Standard deviation = 16.17232 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.60 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3362 SD= 0.8553 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3205 SD= 0.86 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3211 kcal/mol
Solute-solvent energy contributions: 0.42723E+01 (1/r**12) -0.65851E+01 (1/r**6) -0.23439E-01 (1/r) kcal/mol
Pressure= 0.101175E+04 atm Virial sum= 0.518739E+02 kcal/mol/A Solute virial sum= -0.661519E-12 kcal/mol/A
Virial sum components= 0.168373E+02 0.176241E+02 0.174125E+02
Solute virial sum components: 0.128779E-12 -0.103589E-11 0.245587E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55502E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25637E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3600000 is -.305752E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.259966 -22.264654 -0.052832 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22114
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.650 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 53)
The smallest, largest and mean solvent acceptance rates= 0.30358 0.35938 0.32643
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004932 A ; 0.21605 degrees
The total displacement of the solvent system= 66.064529 A
The average solvent displacement square= 40.041485 A**2
The average total solvent displacement= 5.660776 A SD= 2.827915 A
The minimum and maximum total solvent displacements= 0.684792 14.914371 A
Average translational correlation between successive solvent moves= -0.12865
The acceptance-rate * average displacement**2= 0.000008 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002456 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11839E-04 0.10967E-04 0.11240E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11581E-04 0.11611E-04 0.12676E-04
Number of crossing to neighboring cells in the current run:
0 102219 100736 99175 345 390 98856 434 400 98501
315 328 260 0 0 274 0 1 99124 305
291 276 1 1 260 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98804 0.91992 ( -56.61 52.71 deg)
Average solvent orientational correlation between start and end= -0.07389 +/- 0.54958 ( -4.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2433E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4389E+00 0.4493E+00 0.4339E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6944E+05 kcal/mol
The oldest position is 2031 configurations old for solvent 53 probability of getting stuck= 0.581E-01
N=3700000 E=-.1045032E+04 <E>= -1065.50 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.35 a=0.33 m= 57 MOV R
E0,E1= 0.000000E+00 -0.205853E+01 <E0>,<E1>= 0.0000000E+00-0.2584253E+01 <Us(12,6,1)>= 4.2489 -6.5742 -0.0221
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.50041 kcal/mol
Standard deviation = 16.08370 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.45 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3474 SD= 0.8510 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3316 SD= 0.85 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3322 kcal/mol
Solute-solvent energy contributions: 0.42489E+01 (1/r**12) -0.65742E+01 (1/r**6) -0.22104E-01 (1/r) kcal/mol
Pressure= 0.100569E+04 atm Virial sum= 0.527224E+02 kcal/mol/A Solute virial sum= -0.141954E-11 kcal/mol/A
Virial sum components= 0.176717E+02 0.175007E+02 0.175500E+02
Solute virial sum components: -0.864460E-12 -0.406411E-12 -0.148669E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55981E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25843E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3700000 is -.312339E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.154121 -22.227684 -0.049824 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22688
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.650 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 66)
The smallest, largest and mean solvent acceptance rates= 0.30161 0.35661 0.32641
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004758 A ; 0.20835 degrees
The total displacement of the solvent system= 66.798355 A
The average solvent displacement square= 40.935963 A**2
The average total solvent displacement= 5.754394 A SD= 2.796947 A
The minimum and maximum total solvent displacements= 0.479556 14.629540 A
Average translational correlation between successive solvent moves= -0.12868
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002368 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11723E-04 0.10861E-04 0.11978E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11562E-04 0.11579E-04 0.12861E-04
Number of crossing to neighboring cells in the current run:
0 102553 101126 99657 348 391 99325 434 401 98830
321 329 260 0 0 281 0 1 99406 305
291 278 1 1 260 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99401 0.95559 ( -56.95 54.75 deg)
Average solvent orientational correlation between start and end= -0.05306 +/- 0.58468 ( -3.04 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2451E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4256E+00 0.4263E+00 0.4264E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6995E+05 kcal/mol
The oldest position is 1441 configurations old for solvent 97 probability of getting stuck= 0.351E+00
N=3800000 E=-.1039535E+04 <E>= -1065.32 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 49 MOV R
E0,E1= 0.000000E+00 -0.365210E+01 <E0>,<E1>= 0.0000000E+00-0.2616967E+01 <Us(12,6,1)>= 4.2205 -6.5667 -0.0203
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.32047 kcal/mol
Standard deviation = 16.01178 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.33 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3665 SD= 0.8505 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3504 SD= 0.85 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3506 kcal/mol
Solute-solvent energy contributions: 0.42205E+01 (1/r**12) -0.65667E+01 (1/r**6) -0.20294E-01 (1/r) kcal/mol
Pressure= 0.100086E+04 atm Virial sum= 0.533984E+02 kcal/mol/A Solute virial sum= 0.388038E-13 kcal/mol/A
Virial sum components= 0.179249E+02 0.171740E+02 0.182995E+02
Solute virial sum components: 0.267727E-12 -0.295476E-12 0.665529E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56711E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26170E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3800000 is -.322180E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.026224 -22.202276 -0.045743 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23266
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.639 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.30138 0.35416 0.32646
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004693 A ; 0.20447 degrees
The total displacement of the solvent system= 67.361923 A
The average solvent displacement square= 41.629623 A**2
The average total solvent displacement= 5.781801 A SD= 2.863634 A
The minimum and maximum total solvent displacements= 0.314971 15.160118 A
Average translational correlation between successive solvent moves= -0.12873
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002336 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11539E-04 0.10846E-04 0.11353E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11510E-04 0.11673E-04 0.12487E-04
Number of crossing to neighboring cells in the current run:
0 102950 101601 100009 352 391 99764 436 402 99214
321 329 261 0 0 285 0 1 99662 305
291 281 1 1 261 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99553 0.97645 ( -57.04 55.95 deg)
Average solvent orientational correlation between start and end= -0.09124 +/- 0.60578 ( -5.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2329E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4167E+00 0.4178E+00 0.3897E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6647E+05 kcal/mol
The oldest position is 2112 configurations old for solvent 19 probability of getting stuck= 0.395E-01
N=3900000 E=-.1041461E+04 <E>= -1064.89 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 48 MOV R
E0,E1= 0.000000E+00 -0.446948E+01 <E0>,<E1>= 0.0000000E+00-0.2624445E+01 <Us(12,6,1)>= 4.2152 -6.5676 -0.0185
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.89052 kcal/mol
Standard deviation = 16.10961 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.49 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3708 SD= 0.8471 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3545 SD= 0.85 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3548 kcal/mol
Solute-solvent energy contributions: 0.42152E+01 (1/r**12) -0.65676E+01 (1/r**6) -0.18511E-01 (1/r) kcal/mol
Pressure= 0.980951E+03 atm Virial sum= 0.561884E+02 kcal/mol/A Solute virial sum= 0.442241E-12 kcal/mol/A
Virial sum components= 0.182973E+02 0.178630E+02 0.200281E+02
Solute virial sum components: 0.241828E-12 -0.114132E-12 0.314546E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56888E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26244E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 3900000 is -.324444E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.002628 -22.205341 -0.041725 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23929
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.640 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 84)
The smallest, largest and mean solvent acceptance rates= 0.30233 0.35418 0.32662
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004603 A ; 0.20146 degrees
The total displacement of the solvent system= 68.454605 A
The average solvent displacement square= 42.991131 A**2
The average total solvent displacement= 5.927033 A SD= 2.803820 A
The minimum and maximum total solvent displacements= 1.300592 15.572289 A
Average translational correlation between successive solvent moves= -0.12854
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002293 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11481E-04 0.10985E-04 0.11527E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11427E-04 0.11614E-04 0.12216E-04
Number of crossing to neighboring cells in the current run:
0 103228 101851 100210 352 391 99997 437 403 99666
321 330 265 0 0 285 0 1 100002 308
293 282 1 1 262 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97714 0.97780 ( -55.99 56.02 deg)
Average solvent orientational correlation between start and end= -0.03143 +/- 0.56878 ( -1.80 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2129E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3878E+00 0.3887E+00 0.3890E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6074E+05 kcal/mol
The oldest position is 1810 configurations old for solvent 51 probability of getting stuck= 0.123E+00
N=4000000 E=-.1051661E+04 <E>= -1064.53 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 88 MOV R
E0,E1= 0.000000E+00 -0.340466E+01 <E0>,<E1>= 0.0000000E+00-0.2628572E+01 <Us(12,6,1)>= 4.2038 -6.5574 -0.0187
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.53034 kcal/mol
Standard deviation = 16.14389 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.55 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3723 SD= 0.8455 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3558 SD= 0.85 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3560 kcal/mol
Solute-solvent energy contributions: 0.42038E+01 (1/r**12) -0.65574E+01 (1/r**6) -0.18704E-01 (1/r) kcal/mol
Pressure= 0.951745E+03 atm Virial sum= 0.602802E+02 kcal/mol/A Solute virial sum= 0.178146E-13 kcal/mol/A
Virial sum components= 0.191470E+02 0.196746E+02 0.214586E+02
Solute virial sum components: 0.140354E-12 0.111737E-13 -0.133713E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56945E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26286E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4000000 is -.326202E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.951078 -22.170938 -0.042159 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 24605
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.637 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 8 (for solvent 6)
The smallest, largest and mean solvent acceptance rates= 0.30371 0.35401 0.32692
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004575 A ; 0.20078 degrees
The total displacement of the solvent system= 71.587799 A
The average solvent displacement square= 47.016636 A**2
The average total solvent displacement= 6.150109 A SD= 3.031962 A
The minimum and maximum total solvent displacements= 0.553570 16.716463 A
Average translational correlation between successive solvent moves= -0.12843
The acceptance-rate * average displacement**2= 0.000007 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002280 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12546E-04 0.12680E-04 0.14387E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11621E-04 0.12065E-04 0.12879E-04
Number of crossing to neighboring cells in the current run:
0 103606 102224 100414 353 392 100207 437 403 99931
321 330 265 0 0 285 0 1 100257 308
293 282 1 1 262 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98514 0.99714 ( -56.44 57.13 deg)
Average solvent orientational correlation between start and end= -0.06290 +/- 0.56204 ( -3.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2105E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3784E+00 0.3842E+00 0.3813E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6006E+05 kcal/mol
The oldest position is 977 configurations old for solvent 67 probability of getting stuck= 0.957E+00
N=4100000 E=-.1070725E+04 <E>= -1064.47 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 28 MOV A
E0,E1= 0.000000E+00 -0.398390E+01 <E0>,<E1>= 0.0000000E+00-0.2630592E+01 <Us(12,6,1)>= 4.1752 -6.5259 -0.0196
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.47199 kcal/mol
Standard deviation = 16.06251 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.41 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3702 SD= 0.8420 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3536 SD= 0.84 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3538 kcal/mol
Solute-solvent energy contributions: 0.41752E+01 (1/r**12) -0.65259E+01 (1/r**6) -0.19554E-01 (1/r) kcal/mol
Pressure= 0.972169E+03 atm Virial sum= 0.574188E+02 kcal/mol/A Solute virial sum= 0.367922E-12 kcal/mol/A
Virial sum components= 0.178323E+02 0.190680E+02 0.205185E+02
Solute virial sum components: 0.177266E-12 0.225226E-13 0.168134E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56978E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26306E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4100000 is -.328608E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.822300 -22.064304 -0.044076 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 25210
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 59)
The smallest, largest and mean solvent acceptance rates= 0.30367 0.35143 0.32682
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004237 A ; 0.18588 degrees
The total displacement of the solvent system= 70.882072 A
The average solvent displacement square= 46.094204 A**2
The average total solvent displacement= 6.064982 A SD= 3.051261 A
The minimum and maximum total solvent displacements= 0.981927 16.291214 A
Average translational correlation between successive solvent moves= -0.12835
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002111 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11769E-04 0.11637E-04 0.12614E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11634E-04 0.12046E-04 0.12544E-04
Number of crossing to neighboring cells in the current run:
0 103919 102584 100710 353 392 100523 438 403 100158
322 333 265 0 0 287 0 1 100470 310
295 289 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94578 0.97790 ( -54.19 56.03 deg)
Average solvent orientational correlation between start and end= 0.01291 +/- 0.59030 ( 0.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2211E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3881E+00 0.3935E+00 0.3684E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6310E+05 kcal/mol
The oldest position is 1863 configurations old for solvent 72 probability of getting stuck= 0.841E-01
N=4200000 E=-.1072342E+04 <E>= -1064.62 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 24 MOV R
E0,E1= 0.000000E+00 -0.320779E+01 <E0>,<E1>= 0.0000000E+00-0.2638806E+01 <Us(12,6,1)>= 4.1736 -6.5290 -0.0204
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.61732 kcal/mol
Standard deviation = 16.04317 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.38 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3758 SD= 0.8381 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3593 SD= 0.84 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3596 kcal/mol
Solute-solvent energy contributions: 0.41736E+01 (1/r**12) -0.65290E+01 (1/r**6) -0.20362E-01 (1/r) kcal/mol
Pressure= 0.977045E+03 atm Virial sum= 0.567357E+02 kcal/mol/A Solute virial sum= -0.651437E-12 kcal/mol/A
Virial sum components= 0.180529E+02 0.187329E+02 0.199499E+02
Solute virial sum components: -0.490787E-12 -0.107574E-12 -0.530759E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57255E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26388E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4200000 is -.330604E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.814816 -22.074957 -0.045896 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 25806
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.653 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.173 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 12)
The smallest, largest and mean solvent acceptance rates= 0.30532 0.35058 0.32670
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.004127 A ; 0.18223 degrees
The total displacement of the solvent system= 70.802650 A
The average solvent displacement square= 45.990971 A**2
The average total solvent displacement= 6.085071 A SD= 2.993808 A
The minimum and maximum total solvent displacements= 1.111537 17.167530 A
Average translational correlation between successive solvent moves= -0.12842
The acceptance-rate * average displacement**2= 0.000006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.002056 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11391E-04 0.10937E-04 0.11639E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11542E-04 0.11968E-04 0.12094E-04
Number of crossing to neighboring cells in the current run:
0 104327 102962 101016 353 392 100759 438 403 100397
322 333 265 0 0 287 0 1 100726 310
295 289 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99773 0.99652 ( -57.17 57.10 deg)
Average solvent orientational correlation between start and end= 0.01791 +/- 0.58683 ( 1.03 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2086E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3684E+00 0.3685E+00 0.3768E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5952E+05 kcal/mol
The oldest position is 2186 configurations old for solvent 12 probability of getting stuck= 0.265E-01
N=4300000 E=-.1066870E+04 <E>= -1064.84 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 26 MOV R
E0,E1= 0.000000E+00 -0.397288E+01 <E0>,<E1>= 0.0000000E+00-0.2646864E+01 <Us(12,6,1)>= 4.1700 -6.5304 -0.0206
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.84054 kcal/mol
Standard deviation = 16.00210 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.31 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3810 SD= 0.8347 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3645 SD= 0.83 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3647 kcal/mol
Solute-solvent energy contributions: 0.41700E+01 (1/r**12) -0.65304E+01 (1/r**6) -0.20570E-01 (1/r) kcal/mol
Pressure= 0.990063E+03 atm Virial sum= 0.549117E+02 kcal/mol/A Solute virial sum= 0.114139E-12 kcal/mol/A
Virial sum components= 0.176537E+02 0.182111E+02 0.190470E+02
Solute virial sum components: -0.520412E-14 0.170095E-12 -0.507524E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57468E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26469E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4300000 is -.332743E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.798571 -22.079634 -0.046366 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 26357
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.653 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 18)
The smallest, largest and mean solvent acceptance rates= 0.30552 0.35058 0.32643
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003955 A ; 0.17262 degrees
The total displacement of the solvent system= 72.785301 A
The average solvent displacement square= 48.602753 A**2
The average total solvent displacement= 6.275374 A SD= 3.036846 A
The minimum and maximum total solvent displacements= 1.397814 16.900154 A
Average translational correlation between successive solvent moves= -0.12839
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001969 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11898E-04 0.11627E-04 0.12610E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11575E-04 0.11985E-04 0.11895E-04
Number of crossing to neighboring cells in the current run:
0 104674 103359 101330 353 392 101133 438 403 100532
322 335 265 0 0 287 0 1 100889 310
295 289 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96662 0.98799 ( -55.38 56.61 deg)
Average solvent orientational correlation between start and end= 0.03324 +/- 0.54258 ( 1.90 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2119E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3811E+00 0.3534E+00 0.3760E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.6046E+05 kcal/mol
The oldest position is 2293 configurations old for solvent 86 probability of getting stuck= 0.181E-01
N=4400000 E=-.1053379E+04 <E>= -1064.87 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 107 MOV R
E0,E1= 0.000000E+00 -0.227013E+01 <E0>,<E1>= 0.0000000E+00-0.2653349E+01 <Us(12,6,1)>= 4.1576 -6.5207 -0.0209
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.86551 kcal/mol
Standard deviation = 15.92106 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.18 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3840 SD= 0.8296 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3676 SD= 0.83 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3678 kcal/mol
Solute-solvent energy contributions: 0.41576E+01 (1/r**12) -0.65207E+01 (1/r**6) -0.20854E-01 (1/r) kcal/mol
Pressure= 0.991492E+03 atm Virial sum= 0.547115E+02 kcal/mol/A Solute virial sum= -0.103314E-11 kcal/mol/A
Virial sum components= 0.175517E+02 0.178400E+02 0.193198E+02
Solute virial sum components: -0.266341E-12 -0.197631E-12 -0.569165E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57581E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26533E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4400000 is -.335118E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.742687 -22.046864 -0.047006 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 27011
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.646 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 46)
The smallest, largest and mean solvent acceptance rates= 0.30690 0.35087 0.32636
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003968 A ; 0.17434 degrees
The total displacement of the solvent system= 74.214890 A
The average solvent displacement square= 50.530731 A**2
The average total solvent displacement= 6.350576 A SD= 3.193887 A
The minimum and maximum total solvent displacements= 0.572731 17.608894 A
Average translational correlation between successive solvent moves= -0.12843
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001976 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12144E-04 0.12304E-04 0.12676E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11649E-04 0.12186E-04 0.11861E-04
Number of crossing to neighboring cells in the current run:
0 104933 103611 101772 356 393 101471 438 405 100852
323 335 265 0 0 287 0 1 101225 311
296 289 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98719 0.99779 ( -56.56 57.17 deg)
Average solvent orientational correlation between start and end= -0.02062 +/- 0.58278 ( -1.18 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.2024E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3688E+00 0.3548E+00 0.3529E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5775E+05 kcal/mol
The oldest position is 2027 configurations old for solvent 46 probability of getting stuck= 0.582E-01
N=4500000 E=-.1063906E+04 <E>= -1064.70 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 84 MOV R
E0,E1= 0.000000E+00 -0.119307E+01 <E0>,<E1>= 0.0000000E+00-0.2654095E+01 <Us(12,6,1)>= 4.1681 -6.5319 -0.0222
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.69814 kcal/mol
Standard deviation = 15.87441 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 13.10 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3860 SD= 0.8247 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3696 SD= 0.82 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3698 kcal/mol
Solute-solvent energy contributions: 0.41681E+01 (1/r**12) -0.65319E+01 (1/r**6) -0.22207E-01 (1/r) kcal/mol
Pressure= 0.991114E+03 atm Virial sum= 0.547645E+02 kcal/mol/A Solute virial sum= -0.134411E-11 kcal/mol/A
Virial sum components= 0.173361E+02 0.184212E+02 0.190071E+02
Solute virial sum components: -0.531711E-12 -0.566720E-12 -0.245682E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57600E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26541E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4500000 is -.334459E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.790146 -22.084681 -0.050056 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 27646
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.647 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 20 (for solvent 105)
The smallest, largest and mean solvent acceptance rates= 0.30812 0.35039 0.32644
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003973 A ; 0.17247 degrees
The total displacement of the solvent system= 75.826950 A
The average solvent displacement square= 52.749786 A**2
The average total solvent displacement= 6.506700 A SD= 3.226863 A
The minimum and maximum total solvent displacements= 1.096722 18.095261 A
Average translational correlation between successive solvent moves= -0.12841
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001978 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12283E-04 0.12734E-04 0.13311E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11750E-04 0.12350E-04 0.12259E-04
Number of crossing to neighboring cells in the current run:
0 105265 103871 102270 365 395 101927 439 407 101092
323 335 265 0 0 287 0 1 101478 311
296 289 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99659 0.94137 ( -57.10 53.94 deg)
Average solvent orientational correlation between start and end= -0.06171 +/- 0.53585 ( -3.54 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1964E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3395E+00 0.3508E+00 0.3375E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5605E+05 kcal/mol
The oldest position is 1806 configurations old for solvent 105 probability of getting stuck= 0.124E+00
N=4600000 E=-.1049140E+04 <E>= -1064.79 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 74 MOV A
E0,E1= 0.000000E+00 -0.102426E+01 <E0>,<E1>= 0.0000000E+00-0.2652683E+01 <Us(12,6,1)>= 4.1779 -6.5425 -0.0216
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.78751 kcal/mol
Standard deviation = 15.80567 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.99 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3862 SD= 0.8211 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3699 SD= 0.82 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3702 kcal/mol
Solute-solvent energy contributions: 0.41779E+01 (1/r**12) -0.65425E+01 (1/r**6) -0.21568E-01 (1/r) kcal/mol
Pressure= 0.995571E+03 atm Virial sum= 0.541400E+02 kcal/mol/A Solute virial sum= -0.109176E-11 kcal/mol/A
Virial sum components= 0.171590E+02 0.183023E+02 0.186787E+02
Solute virial sum components: -0.361458E-12 -0.669553E-12 -0.607461E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57585E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26527E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4600000 is -.333493E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.834118 -22.120428 -0.048616 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 28241
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.647 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 83)
The smallest, largest and mean solvent acceptance rates= 0.30911 0.34944 0.32636
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003803 A ; 0.16584 degrees
The total displacement of the solvent system= 74.567207 A
The average solvent displacement square= 51.011639 A**2
The average total solvent displacement= 6.428930 A SD= 3.111350 A
The minimum and maximum total solvent displacements= 1.071939 17.973196 A
Average translational correlation between successive solvent moves= -0.12847
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001893 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11327E-04 0.11812E-04 0.11462E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11692E-04 0.12245E-04 0.11866E-04
Number of crossing to neighboring cells in the current run:
0 105564 104147 102747 368 398 102324 446 410 101350
323 335 265 0 0 287 0 1 101726 311
296 289 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99677 0.98343 ( -57.11 56.35 deg)
Average solvent orientational correlation between start and end= -0.07380 +/- 0.56943 ( -4.23 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1988E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3485E+00 0.3514E+00 0.3443E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5674E+05 kcal/mol
The oldest position is 1112 configurations old for solvent 13 probability of getting stuck= 0.759E+00
N=4700000 E=-.1053850E+04 <E>= -1064.74 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 74 MOV R
E0,E1= 0.000000E+00 -0.388059E+01 <E0>,<E1>= 0.0000000E+00-0.2660975E+01 <Us(12,6,1)>= 4.1602 -6.5275 -0.0225
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.74234 kcal/mol
Standard deviation = 15.70260 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.82 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3898 SD= 0.8172 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3737 SD= 0.82 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3740 kcal/mol
Solute-solvent energy contributions: 0.41602E+01 (1/r**12) -0.65275E+01 (1/r**6) -0.22477E-01 (1/r) kcal/mol
Pressure= 0.981040E+03 atm Virial sum= 0.561760E+02 kcal/mol/A Solute virial sum= 0.140988E-12 kcal/mol/A
Virial sum components= 0.175220E+02 0.188905E+02 0.197635E+02
Solute virial sum components: 0.633165E-13 0.120816E-12 -0.431437E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57668E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26610E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4700000 is -.336619E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.754251 -22.069778 -0.050665 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 28842
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.644 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 32)
The smallest, largest and mean solvent acceptance rates= 0.30893 0.34898 0.32655
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003855 A ; 0.16869 degrees
The total displacement of the solvent system= 76.033936 A
The average solvent displacement square= 53.038162 A**2
The average total solvent displacement= 6.536943 A SD= 3.210379 A
The minimum and maximum total solvent displacements= 1.002319 17.981102 A
Average translational correlation between successive solvent moves= -0.12847
The acceptance-rate * average displacement**2= 0.000005 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001920 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11606E-04 0.12164E-04 0.11022E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11689E-04 0.12191E-04 0.11643E-04
Number of crossing to neighboring cells in the current run:
0 105964 104481 103166 371 400 102794 447 411 101718
323 338 266 0 0 289 0 1 102042 311
296 291 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99393 0.98917 ( -56.95 56.68 deg)
Average solvent orientational correlation between start and end= 0.02905 +/- 0.53053 ( 1.66 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1822E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3358E+00 0.3161E+00 0.3268E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5200E+05 kcal/mol
The oldest position is 1997 configurations old for solvent 32 probability of getting stuck= 0.579E-01
N=4800000 E=-.1064632E+04 <E>= -1064.77 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 75 MOV R
E0,E1= 0.000000E+00 -0.270397E+01 <E0>,<E1>= 0.0000000E+00-0.2654875E+01 <Us(12,6,1)>= 4.1687 -6.5329 -0.0225
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.76638 kcal/mol
Standard deviation = 15.62685 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.70 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3866 SD= 0.8134 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3706 SD= 0.81 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3709 kcal/mol
Solute-solvent energy contributions: 0.41687E+01 (1/r**12) -0.65329E+01 (1/r**6) -0.22491E-01 (1/r) kcal/mol
Pressure= 0.979063E+03 atm Virial sum= 0.564529E+02 kcal/mol/A Solute virial sum= -0.711966E-12 kcal/mol/A
Virial sum components= 0.172656E+02 0.191409E+02 0.200463E+02
Solute virial sum components: -0.419613E-12 -0.365458E-12 0.731050E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57544E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26549E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4800000 is -.334579E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.792944 -22.088034 -0.050697 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 29484
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.30944 0.34922 0.32653
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003671 A ; 0.16045 degrees
The total displacement of the solvent system= 76.175308 A
The average solvent displacement square= 53.235577 A**2
The average total solvent displacement= 6.577771 A SD= 3.157294 A
The minimum and maximum total solvent displacements= 0.695046 16.890070 A
Average translational correlation between successive solvent moves= -0.12845
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001828 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11235E-04 0.11117E-04 0.10456E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11648E-04 0.12009E-04 0.11415E-04
Number of crossing to neighboring cells in the current run:
0 106349 104864 103612 371 400 103253 447 411 102054
323 338 269 0 0 289 0 1 102418 311
298 291 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98535 0.98266 ( -56.46 56.30 deg)
Average solvent orientational correlation between start and end= 0.05093 +/- 0.56557 ( 2.92 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1837E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3179E+00 0.3115E+00 0.3151E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5243E+05 kcal/mol
The oldest position is 1920 configurations old for solvent 81 probability of getting stuck= 0.848E-01
N=4900000 E=-.1062656E+04 <E>= -1064.68 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 105 MOV R
E0,E1= 0.000000E+00 -0.432266E+01 <E0>,<E1>= 0.0000000E+00-0.2653836E+01 <Us(12,6,1)>= 4.1733 -6.5373 -0.0225
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.67595 kcal/mol
Standard deviation = 15.55298 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.58 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3865 SD= 0.8083 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3706 SD= 0.81 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3709 kcal/mol
Solute-solvent energy contributions: 0.41733E+01 (1/r**12) -0.65373E+01 (1/r**6) -0.22534E-01 (1/r) kcal/mol
Pressure= 0.983133E+03 atm Virial sum= 0.558826E+02 kcal/mol/A Solute virial sum= 0.293866E-12 kcal/mol/A
Virial sum components= 0.165951E+02 0.190643E+02 0.202232E+02
Solute virial sum components: 0.663269E-13 0.899231E-13 0.137616E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57533E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26538E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 4900000 is -.334013E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.813465 -22.102798 -0.050793 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 30122
Number of full round-off error eliminations= 9
Number of geometry improvement trys= 9 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 46)
The smallest, largest and mean solvent acceptance rates= 0.30810 0.34815 0.32650
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003591 A ; 0.15636 degrees
The total displacement of the solvent system= 78.468872 A
The average solvent displacement square= 56.489582 A**2
The average total solvent displacement= 6.722172 A SD= 3.361842 A
The minimum and maximum total solvent displacements= 0.244563 18.033262 A
Average translational correlation between successive solvent moves= -0.12833
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001788 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11881E-04 0.11974E-04 0.12400E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11708E-04 0.12077E-04 0.11787E-04
Number of crossing to neighboring cells in the current run:
0 106608 105115 103995 372 402 103561 450 414 102588
323 338 269 0 0 289 0 1 102916 312
298 292 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95472 0.97648 ( -54.70 55.95 deg)
Average solvent orientational correlation between start and end= 0.02869 +/- 0.55613 ( 1.64 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1861E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3138E+00 0.3254E+00 0.3189E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5310E+05 kcal/mol
The oldest position is 1239 configurations old for solvent 80 probability of getting stuck= 0.615E+00
N=5000000 E=-.1054446E+04 <E>= -1064.65 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 99 MOV R
E0,E1= 0.000000E+00 -0.381064E+01 <E0>,<E1>= 0.0000000E+00-0.2675414E+01 <Us(12,6,1)>= 4.1466 -6.5223 -0.0225
........................................ Programmed self test at Nmc= 5000000 .......................................
Full self test passed (is= 100 Nmc= 5000000) Edev= 0.169E-02
........................................................................................................................
Accumulators are refreshed at Nmc= 5000000 Energy changes: total=-0.172E-02 solute-solvent= 0.844E-07 solvent-solvent=-0.171E-02
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.65086 kcal/mol
Standard deviation = 15.50330 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.50 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3982 SD= 0.8063 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3826 SD= 0.81 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3832 kcal/mol
Solute-solvent energy contributions: 0.41466E+01 (1/r**12) -0.65223E+01 (1/r**6) -0.22463E-01 (1/r) kcal/mol
Pressure= 0.981540E+03 atm Virial sum= 0.561058E+02 kcal/mol/A Solute virial sum= -0.191248E-13 kcal/mol/A
Virial sum components= 0.160403E+02 0.193485E+02 0.207169E+02
Solute virial sum components: 0.707389E-13 -0.229573E-12 0.139709E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57976E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26754E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5000000 is -.340974E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.693281 -22.052391 -0.050632 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 30703
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 24)
The smallest, largest and mean solvent acceptance rates= 0.30729 0.34754 0.32645
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003508 A ; 0.15362 degrees
The total displacement of the solvent system= 78.683357 A
The average solvent displacement square= 56.798813 A**2
The average total solvent displacement= 6.762831 A SD= 3.326099 A
The minimum and maximum total solvent displacements= 0.828040 17.163151 A
Average translational correlation between successive solvent moves= -0.12829
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001747 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11622E-04 0.12095E-04 0.11656E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11717E-04 0.12145E-04 0.11762E-04
Number of crossing to neighboring cells in the current run:
0 106820 105292 104247 374 403 103901 451 416 102946
323 338 269 0 0 289 0 1 103178 312
298 292 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99479 0.99544 ( -57.00 57.03 deg)
Average solvent orientational correlation between start and end= 0.02696 +/- 0.53769 ( 1.54 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1759E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2998E+00 0.3195E+00 0.3173E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5021E+05 kcal/mol
The oldest position is 1479 configurations old for solvent 24 probability of getting stuck= 0.351E+00
N=5100000 E=-.1053623E+04 <E>= -1064.59 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 68 MOV R
E0,E1= 0.000000E+00 -0.287956E+01 <E0>,<E1>= 0.0000000E+00-0.2687108E+01 <Us(12,6,1)>= 4.1285 -6.5103 -0.0223
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.58951 kcal/mol
Standard deviation = 15.41456 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.35 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4040 SD= 0.8050 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3884 SD= 0.81 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3890 kcal/mol
Solute-solvent energy contributions: 0.41285E+01 (1/r**12) -0.65103E+01 (1/r**6) -0.22303E-01 (1/r) kcal/mol
Pressure= 0.988125E+03 atm Virial sum= 0.551833E+02 kcal/mol/A Solute virial sum= -0.280949E-12 kcal/mol/A
Virial sum components= 0.152827E+02 0.190279E+02 0.208727E+02
Solute virial sum components: -0.538963E-12 0.164477E-12 0.935368E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58175E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26871E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5100000 is -.345009E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.611773 -22.011593 -0.050272 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 31314
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.298
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 42 c= -1.3 -3.3 2.6 Eb= -24.476 E(slt-slv/12-6-1)= 0.0 0.1 0.0 ( 28 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 28 (for solvent 42)
The smallest, largest and mean solvent acceptance rates= 0.30783 0.34614 0.32640
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003429 A ; 0.14978 degrees
The total displacement of the solvent system= 77.521362 A
The average solvent displacement square= 55.133591 A**2
The average total solvent displacement= 6.677478 A SD= 3.247288 A
The minimum and maximum total solvent displacements= 0.776915 16.911991 A
Average translational correlation between successive solvent moves= -0.12833
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001708 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10579E-04 0.10989E-04 0.99908E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11614E-04 0.11897E-04 0.11266E-04
Number of crossing to neighboring cells in the current run:
0 107075 105569 104386 374 403 104077 451 416 103381
323 338 271 0 0 289 0 1 103618 312
298 294 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96202 0.99906 ( -55.12 57.24 deg)
Average solvent orientational correlation between start and end= 0.05118 +/- 0.55349 ( 2.93 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1775E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3122E+00 0.3008E+00 0.3154E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.5065E+05 kcal/mol
The oldest position is 3521 configurations old for solvent 42 probability of getting stuck= 0.237E-03
N=5200000 E=-.1053935E+04 <E>= -1064.74 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 1 MOV A
E0,E1= 0.000000E+00 -0.350758E+01 <E0>,<E1>= 0.0000000E+00-0.2687690E+01 <Us(12,6,1)>= 4.1093 -6.4902 -0.0209
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.73772 kcal/mol
Standard deviation = 15.37874 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.30 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4018 SD= 0.8016 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3864 SD= 0.80 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3869 kcal/mol
Solute-solvent energy contributions: 0.41093E+01 (1/r**12) -0.64902E+01 (1/r**6) -0.20895E-01 (1/r) kcal/mol
Pressure= 0.982768E+03 atm Virial sum= 0.559337E+02 kcal/mol/A Solute virial sum= 0.235741E-12 kcal/mol/A
Virial sum components= 0.147152E+02 0.195825E+02 0.216361E+02
Solute virial sum components: 0.107340E-12 0.345538E-13 0.938473E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58163E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26877E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5200000 is -.346597E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.524834 -21.943707 -0.047098 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 31915
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 99)
The smallest, largest and mean solvent acceptance rates= 0.30870 0.34599 0.32634
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003367 A ; 0.14683 degrees
The total displacement of the solvent system= 78.862732 A
The average solvent displacement square= 57.058083 A**2
The average total solvent displacement= 6.802384 A SD= 3.284152 A
The minimum and maximum total solvent displacements= 0.840641 17.676855 A
Average translational correlation between successive solvent moves= -0.12840
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001677 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10826E-04 0.11174E-04 0.99720E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11540E-04 0.11712E-04 0.10995E-04
Number of crossing to neighboring cells in the current run:
0 107330 105858 104519 376 406 104246 456 417 103735
323 338 272 0 0 289 0 1 103926 312
298 295 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93430 0.98057 ( -53.53 56.18 deg)
Average solvent orientational correlation between start and end= 0.02940 +/- 0.54649 ( 1.68 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1705E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2899E+00 0.3113E+00 0.3092E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4867E+05 kcal/mol
The oldest position is 2085 configurations old for solvent 99 probability of getting stuck= 0.396E-01
N=5300000 E=-.1060668E+04 <E>= -1064.82 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.41 a=0.33 m= 27 MOV R
E0,E1= 0.000000E+00 -0.358055E+01 <E0>,<E1>= 0.0000000E+00-0.2700627E+01 <Us(12,6,1)>= 4.0806 -6.4672 -0.0206
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.82064 kcal/mol
Standard deviation = 15.32208 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4072 SD= 0.7968 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3915 SD= 0.80 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3919 kcal/mol
Solute-solvent energy contributions: 0.40806E+01 (1/r**12) -0.64672E+01 (1/r**6) -0.20605E-01 (1/r) kcal/mol
Pressure= 0.969723E+03 atm Virial sum= 0.577615E+02 kcal/mol/A Solute virial sum= 0.584285E-13 kcal/mol/A
Virial sum components= 0.153133E+02 0.203050E+02 0.221432E+02
Solute virial sum components: 0.468846E-13 -0.327848E-13 0.443287E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58375E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.27006E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5300000 is -.351675E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.395555 -21.865858 -0.046443 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 32548
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.634 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 28 c= 0.2 4.2 6.9 Eb= -25.610 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 28)
The smallest, largest and mean solvent acceptance rates= 0.30883 0.34661 0.32639
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003355 A ; 0.14707 degrees
The total displacement of the solvent system= 78.446396 A
The average solvent displacement square= 56.457218 A**2
The average total solvent displacement= 6.750503 A SD= 3.299687 A
The minimum and maximum total solvent displacements= 0.989624 17.217281 A
Average translational correlation between successive solvent moves= -0.12827
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001671 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10359E-04 0.10537E-04 0.96563E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11402E-04 0.11458E-04 0.10612E-04
Number of crossing to neighboring cells in the current run:
0 107652 106160 104731 377 408 104500 457 417 104024
323 339 272 0 0 289 0 1 104207 312
298 295 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98948 0.96665 ( -56.69 55.38 deg)
Average solvent orientational correlation between start and end= 0.06763 +/- 0.55704 ( 3.87 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1612E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2832E+00 0.3045E+00 0.2874E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4599E+05 kcal/mol
The oldest position is 2182 configurations old for solvent 28 probability of getting stuck= 0.268E-01
N=5400000 E=-.1052761E+04 <E>= -1064.57 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.41 a=0.33 m= 5 MOV R
E0,E1= 0.000000E+00 -0.126352E+01 <E0>,<E1>= 0.0000000E+00-0.2702569E+01 <Us(12,6,1)>= 4.0744 -6.4606 -0.0217
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.57187 kcal/mol
Standard deviation = 15.36931 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.28 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4079 SD= 0.7923 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3921 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3926 kcal/mol
Solute-solvent energy contributions: 0.40744E+01 (1/r**12) -0.64606E+01 (1/r**6) -0.21665E-01 (1/r) kcal/mol
Pressure= 0.962061E+03 atm Virial sum= 0.588349E+02 kcal/mol/A Solute virial sum= -0.885779E-12 kcal/mol/A
Virial sum components= 0.153446E+02 0.212980E+02 0.221923E+02
Solute virial sum components: -0.316346E-12 -0.232042E-12 -0.337392E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58368E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.27026E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5400000 is -.352485E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.367723 -21.843742 -0.048833 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 33221
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.637 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 60)
The smallest, largest and mean solvent acceptance rates= 0.30782 0.34604 0.32653
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003352 A ; 0.14600 degrees
The total displacement of the solvent system= 79.695541 A
The average solvent displacement square= 58.269539 A**2
The average total solvent displacement= 6.852873 A SD= 3.362687 A
The minimum and maximum total solvent displacements= 0.660767 16.121378 A
Average translational correlation between successive solvent moves= -0.12816
The acceptance-rate * average displacement**2= 0.000004 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001670 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10547E-04 0.11095E-04 0.10127E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11347E-04 0.11250E-04 0.10362E-04
Number of crossing to neighboring cells in the current run:
0 107845 106298 105040 377 408 104780 457 417 104406
325 341 272 0 0 290 0 1 104496 316
298 296 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98678 0.95277 ( -56.54 54.59 deg)
Average solvent orientational correlation between start and end= 0.02706 +/- 0.53859 ( 1.55 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1611E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2891E+00 0.2831E+00 0.2874E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4599E+05 kcal/mol
The oldest position is 1900 configurations old for solvent 90 probability of getting stuck= 0.848E-01
N=5500000 E=-.1085382E+04 <E>= -1064.69 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.41 a=0.33 m= 32 MOV R
E0,E1= 0.000000E+00 0.149285E+01 <E0>,<E1>= 0.0000000E+00-0.2696275E+01 <Us(12,6,1)>= 4.0878 -6.4701 -0.0230
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.69237 kcal/mol
Standard deviation = 15.37621 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4053 SD= 0.7943 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3895 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3900 kcal/mol
Solute-solvent energy contributions: 0.40878E+01 (1/r**12) -0.64701E+01 (1/r**6) -0.22965E-01 (1/r) kcal/mol
Pressure= 0.961313E+03 atm Virial sum= 0.589398E+02 kcal/mol/A Solute virial sum= -0.164221E-11 kcal/mol/A
Virial sum components= 0.154610E+02 0.213575E+02 0.221213E+02
Solute virial sum components: -0.128999E-12 -0.852361E-12 -0.660851E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58272E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26963E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5500000 is -.349970E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.427902 -21.875839 -0.051764 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 33806
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.638 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 86)
The smallest, largest and mean solvent acceptance rates= 0.30783 0.34620 0.32646
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003167 A ; 0.13833 degrees
The total displacement of the solvent system= 79.150818 A
The average solvent displacement square= 57.475708 A**2
The average total solvent displacement= 6.818054 A SD= 3.315095 A
The minimum and maximum total solvent displacements= 1.525741 16.161615 A
Average translational correlation between successive solvent moves= -0.12815
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001578 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10047E-04 0.10415E-04 0.91887E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11187E-04 0.10983E-04 0.97242E-05
Number of crossing to neighboring cells in the current run:
0 108123 106563 105354 377 408 105095 457 417 104739
328 349 272 0 0 290 0 1 104810 320
305 296 1 1 263 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96217 0.97731 ( -55.13 56.00 deg)
Average solvent orientational correlation between start and end= 0.07683 +/- 0.56515 ( 4.40 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1620E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2754E+00 0.2988E+00 0.2826E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4622E+05 kcal/mol
The oldest position is 1707 configurations old for solvent 104 probability of getting stuck= 0.178E+00
N=5600000 E=-.1069367E+04 <E>= -1064.81 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 45 MOV R
E0,E1= 0.000000E+00 -0.397987E+01 <E0>,<E1>= 0.0000000E+00-0.2689440E+01 <Us(12,6,1)>= 4.1092 -6.4901 -0.0223
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.80635 kcal/mol
Standard deviation = 15.34566 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4032 SD= 0.7948 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3872 SD= 0.80 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3878 kcal/mol
Solute-solvent energy contributions: 0.41092E+01 (1/r**12) -0.64901E+01 (1/r**6) -0.22330E-01 (1/r) kcal/mol
Pressure= 0.969009E+03 atm Virial sum= 0.578615E+02 kcal/mol/A Solute virial sum= -0.113725E-12 kcal/mol/A
Virial sum components= 0.147051E+02 0.206964E+02 0.224600E+02
Solute virial sum components: 0.463847E-13 -0.149171E-14 -0.158618E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.58141E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26894E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5600000 is -.346907E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.524586 -21.943323 -0.050333 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34397
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.643 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.33
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 20 c= -2.6 0.7 2.8 Eb= -29.374 E(slt-slv/12-6-1)= 0.1 0.3 -0.0 ( 26 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 26 (for solvent 20)
The smallest, largest and mean solvent acceptance rates= 0.30731 0.34697 0.32630
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003057 A ; 0.13307 degrees
The total displacement of the solvent system= 80.330940 A
The average solvent displacement square= 59.202389 A**2
The average total solvent displacement= 6.911468 A SD= 3.381420 A
The minimum and maximum total solvent displacements= 1.452497 17.792671 A
Average translational correlation between successive solvent moves= -0.12811
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001522 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10237E-04 0.10538E-04 0.97626E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11073E-04 0.10663E-04 0.92095E-05
Number of crossing to neighboring cells in the current run:
0 108446 106840 105757 377 408 105548 457 417 104892
328 349 272 0 0 292 0 1 105005 320
305 300 1 1 268 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98511 0.95552 ( -56.44 54.75 deg)
Average solvent orientational correlation between start and end= 0.05963 +/- 0.55443 ( 3.42 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1617E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2806E+00 0.2992E+00 0.2675E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4614E+05 kcal/mol
The oldest position is 2716 configurations old for solvent 20 probability of getting stuck= 0.560E-02
N=5700000 E=-.1074975E+04 <E>= -1065.03 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 36 MOV R
E0,E1= 0.000000E+00 -0.256847E+01 <E0>,<E1>= 0.0000000E+00-0.2681304E+01 <Us(12,6,1)>= 4.1301 -6.5087 -0.0215
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.02989 kcal/mol
Standard deviation = 15.41883 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.36 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4001 SD= 0.7933 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3842 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3847 kcal/mol
Solute-solvent energy contributions: 0.41301E+01 (1/r**12) -0.65087E+01 (1/r**6) -0.21458E-01 (1/r) kcal/mol
Pressure= 0.971868E+03 atm Virial sum= 0.574609E+02 kcal/mol/A Solute virial sum= -0.654372E-12 kcal/mol/A
Virial sum components= 0.145992E+02 0.206744E+02 0.221873E+02
Solute virial sum components: -0.305501E-12 -0.582160E-13 -0.290656E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57967E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26813E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5700000 is -.343595E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.618698 -22.006275 -0.048368 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34978
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.643 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 55)
The smallest, largest and mean solvent acceptance rates= 0.30758 0.34629 0.32622
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003046 A ; 0.13396 degrees
The total displacement of the solvent system= 80.331581 A
The average solvent displacement square= 59.203327 A**2
The average total solvent displacement= 6.956619 A SD= 3.287671 A
The minimum and maximum total solvent displacements= 1.390645 16.958246 A
Average translational correlation between successive solvent moves= -0.12809
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001517 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10048E-04 0.10175E-04 0.92493E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10949E-04 0.10449E-04 0.89096E-05
Number of crossing to neighboring cells in the current run:
0 108797 107182 106009 377 408 105812 458 417 105120
330 351 273 0 0 295 0 1 105246 320
308 303 1 1 270 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97738 0.98839 ( -56.00 56.63 deg)
Average solvent orientational correlation between start and end= 0.07679 +/- 0.59554 ( 4.40 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1581E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2830E+00 0.2965E+00 0.2558E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4512E+05 kcal/mol
The oldest position is 2310 configurations old for solvent 55 probability of getting stuck= 0.182E-01
N=5800000 E=-.1075171E+04 <E>= -1065.18 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 108 MOV A
E0,E1= 0.000000E+00 -0.255721E+01 <E0>,<E1>= 0.0000000E+00-0.2669513E+01 <Us(12,6,1)>= 4.1585 -6.5324 -0.0216
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.18058 kcal/mol
Standard deviation = 15.40930 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.35 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3955 SD= 0.7926 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3797 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3802 kcal/mol
Solute-solvent energy contributions: 0.41585E+01 (1/r**12) -0.65324E+01 (1/r**6) -0.21552E-01 (1/r) kcal/mol
Pressure= 0.965494E+03 atm Virial sum= 0.583540E+02 kcal/mol/A Solute virial sum= -0.380094E-12 kcal/mol/A
Virial sum components= 0.148194E+02 0.210308E+02 0.225039E+02
Solute virial sum components: -0.908804E-13 -0.369490E-13 -0.252265E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57751E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26695E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5800000 is -.338820E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.746813 -22.086435 -0.048578 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 35617
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 22)
The smallest, largest and mean solvent acceptance rates= 0.30818 0.34574 0.32622
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003052 A ; 0.13315 degrees
The total displacement of the solvent system= 81.625748 A
The average solvent displacement square= 61.126263 A**2
The average total solvent displacement= 7.061090 A SD= 3.356675 A
The minimum and maximum total solvent displacements= 1.030957 17.672304 A
Average translational correlation between successive solvent moves= -0.12813
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001520 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10283E-04 0.10406E-04 0.95448E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10854E-04 0.10173E-04 0.84410E-05
Number of crossing to neighboring cells in the current run:
0 109109 107466 106339 378 409 106187 458 419 105344
331 352 276 0 0 295 0 1 105600 320
310 305 1 1 272 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99567 0.97217 ( -57.05 55.70 deg)
Average solvent orientational correlation between start and end= 0.04903 +/- 0.57142 ( 2.81 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1542E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2584E+00 0.2924E+00 0.2656E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4400E+05 kcal/mol
The oldest position is 1632 configurations old for solvent 52 probability of getting stuck= 0.253E+00
N=5900000 E=-.1086949E+04 <E>= -1065.15 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 98 MOV R
E0,E1= 0.000000E+00 0.290201E+01 <E0>,<E1>= 0.0000000E+00-0.2671795E+01 <Us(12,6,1)>= 4.1537 -6.5281 -0.0221
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.15419 kcal/mol
Standard deviation = 15.37348 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.29 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3965 SD= 0.7919 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3808 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3813 kcal/mol
Solute-solvent energy contributions: 0.41537E+01 (1/r**12) -0.65281E+01 (1/r**6) -0.22105E-01 (1/r) kcal/mol
Pressure= 0.956710E+03 atm Virial sum= 0.595847E+02 kcal/mol/A Solute virial sum= -0.202796E-11 kcal/mol/A
Virial sum components= 0.150957E+02 0.214940E+02 0.229949E+02
Solute virial sum components: -0.861991E-12 -0.766278E-12 -0.399693E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57751E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26718E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 5900000 is -.339655E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.725021 -22.071745 -0.049825 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 36235
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 9)
The smallest, largest and mean solvent acceptance rates= 0.30756 0.34596 0.32630
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.003037 A ; 0.13312 degrees
The total displacement of the solvent system= 82.487396 A
The average solvent displacement square= 62.423588 A**2
The average total solvent displacement= 7.159132 A SD= 3.342217 A
The minimum and maximum total solvent displacements= 1.368962 17.620232 A
Average translational correlation between successive solvent moves= -0.12800
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001513 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10350E-04 0.10492E-04 0.81089E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10780E-04 0.10091E-04 0.80794E-05
Number of crossing to neighboring cells in the current run:
0 109382 107762 106772 381 415 106609 462 421 105598
333 352 276 0 0 297 0 1 105786 323
310 308 1 1 272 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99409 0.99294 ( -56.96 56.89 deg)
Average solvent orientational correlation between start and end= 0.05132 +/- 0.56227 ( 2.94 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1494E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2674E+00 0.2737E+00 0.2466E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4264E+05 kcal/mol
The oldest position is 2090 configurations old for solvent 9 probability of getting stuck= 0.396E-01
N=6000000 E=-.1057230E+04 <E>= -1065.12 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 67 MOV R
E0,E1= 0.000000E+00 -0.265657E+01 <E0>,<E1>= 0.0000000E+00-0.2664263E+01 <Us(12,6,1)>= 4.1478 -6.5169 -0.0214
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.12215 kcal/mol
Standard deviation = 15.32928 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.22 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3904 SD= 0.7932 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3747 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3753 kcal/mol
Solute-solvent energy contributions: 0.41478E+01 (1/r**12) -0.65169E+01 (1/r**6) -0.21353E-01 (1/r) kcal/mol
Pressure= 0.957480E+03 atm Virial sum= 0.594768E+02 kcal/mol/A Solute virial sum= -0.261708E-12 kcal/mol/A
Virial sum components= 0.152523E+02 0.212031E+02 0.230215E+02
Solute virial sum components: -0.249983E-13 -0.277614E-12 0.409037E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57494E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26643E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6000000 is -.338338E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.698751 -22.034004 -0.048130 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 36867
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.626 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 28)
The smallest, largest and mean solvent acceptance rates= 0.30661 0.34581 0.32627
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002928 A ; 0.12804 degrees
The total displacement of the solvent system= 82.583252 A
The average solvent displacement square= 62.568748 A**2
The average total solvent displacement= 7.155398 A SD= 3.371798 A
The minimum and maximum total solvent displacements= 1.425959 18.474115 A
Average translational correlation between successive solvent moves= -0.12803
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001458 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10228E-04 0.99283E-05 0.77761E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10672E-04 0.98141E-05 0.80390E-05
Number of crossing to neighboring cells in the current run:
0 109659 108001 107229 383 420 107137 465 423 105950
335 353 276 0 0 299 0 1 106097 326
311 311 1 1 277 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.94960 0.98934 ( -54.41 56.68 deg)
Average solvent orientational correlation between start and end= 0.00332 +/- 0.58637 ( 0.19 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1501E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2605E+00 0.2744E+00 0.2577E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4284E+05 kcal/mol
The oldest position is 2063 configurations old for solvent 47 probability of getting stuck= 0.583E-01
N=6100000 E=-.1052951E+04 <E>= -1065.06 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 46 MOV A
E0,E1= 0.000000E+00 -0.244795E+01 <E0>,<E1>= 0.0000000E+00-0.2665515E+01 <Us(12,6,1)>= 4.1398 -6.5096 -0.0204
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.06095 kcal/mol
Standard deviation = 15.30006 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.17 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3902 SD= 0.7902 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3745 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3751 kcal/mol
Solute-solvent energy contributions: 0.41398E+01 (1/r**12) -0.65096E+01 (1/r**6) -0.20384E-01 (1/r) kcal/mol
Pressure= 0.957598E+03 atm Virial sum= 0.594603E+02 kcal/mol/A Solute virial sum= -0.352826E-12 kcal/mol/A
Virial sum components= 0.152688E+02 0.212602E+02 0.229312E+02
Solute virial sum components: 0.243960E-13 -0.278025E-12 -0.991971E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57489E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26655E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6100000 is -.339267E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.662531 -22.009254 -0.045946 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 37482
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.627 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 98)
The smallest, largest and mean solvent acceptance rates= 0.30763 0.34520 0.32620
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002861 A ; 0.12459 degrees
The total displacement of the solvent system= 83.875542 A
The average solvent displacement square= 64.542259 A**2
The average total solvent displacement= 7.250614 A SD= 3.459893 A
The minimum and maximum total solvent displacements= 1.749759 18.737076 A
Average translational correlation between successive solvent moves= -0.12800
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001425 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10460E-04 0.10245E-04 0.92240E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10616E-04 0.97773E-05 0.81966E-05
Number of crossing to neighboring cells in the current run:
0 109904 108214 107603 386 420 107431 465 423 106249
335 354 276 0 0 299 0 1 106282 326
311 311 1 1 277 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99209 0.99920 ( -56.84 57.25 deg)
Average solvent orientational correlation between start and end= 0.05585 +/- 0.59343 ( 3.20 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1469E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2485E+00 0.2656E+00 0.2514E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4192E+05 kcal/mol
The oldest position is 1659 configurations old for solvent 98 probability of getting stuck= 0.179E+00
N=6200000 E=-.1035275E+04 <E>= -1064.89 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 98 MOV A
E0,E1= 0.000000E+00 -0.210229E+01 <E0>,<E1>= 0.0000000E+00-0.2650623E+01 <Us(12,6,1)>= 4.1566 -6.5173 -0.0213
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.89493 kcal/mol
Standard deviation = 15.28083 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.14 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3820 SD= 0.7916 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3663 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3669 kcal/mol
Solute-solvent energy contributions: 0.41566E+01 (1/r**12) -0.65173E+01 (1/r**6) -0.21284E-01 (1/r) kcal/mol
Pressure= 0.949825E+03 atm Virial sum= 0.605493E+02 kcal/mol/A Solute virial sum= -0.557718E-12 kcal/mol/A
Virial sum components= 0.157764E+02 0.213613E+02 0.234116E+02
Solute virial sum components: -0.249510E-12 -0.173458E-12 -0.134750E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57157E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26506E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6200000 is -.334512E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.738205 -22.035347 -0.047974 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 38107
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.629 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 73)
The smallest, largest and mean solvent acceptance rates= 0.30737 0.34463 0.32631
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002916 A ; 0.12745 degrees
The total displacement of the solvent system= 83.782303 A
The average solvent displacement square= 64.398842 A**2
The average total solvent displacement= 7.295119 A SD= 3.343663 A
The minimum and maximum total solvent displacements= 1.384509 18.545187 A
Average translational correlation between successive solvent moves= -0.12795
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001453 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10177E-04 0.98644E-05 0.92039E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10530E-04 0.95591E-05 0.79762E-05
Number of crossing to neighboring cells in the current run:
0 110249 108555 108050 386 420 107900 465 423 106615
336 357 276 0 0 304 0 1 106591 329
311 312 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98286 0.93349 ( -56.31 53.48 deg)
Average solvent orientational correlation between start and end= 0.04412 +/- 0.54432 ( 2.53 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1403E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2439E+00 0.2593E+00 0.2522E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4002E+05 kcal/mol
The oldest position is 2556 configurations old for solvent 73 probability of getting stuck= 0.829E-02
N=6300000 E=-.1053410E+04 <E>= -1064.83 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 52 MOV A
E0,E1= 0.000000E+00 -0.258311E+01 <E0>,<E1>= 0.0000000E+00-0.2648480E+01 <Us(12,6,1)>= 4.1693 -6.5291 -0.0223
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.82808 kcal/mol
Standard deviation = 15.25756 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.10 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3822 SD= 0.7902 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3666 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3672 kcal/mol
Solute-solvent energy contributions: 0.41693E+01 (1/r**12) -0.65291E+01 (1/r**6) -0.22350E-01 (1/r) kcal/mol
Pressure= 0.936261E+03 atm Virial sum= 0.624496E+02 kcal/mol/A Solute virial sum= -0.319245E-12 kcal/mol/A
Virial sum components= 0.163502E+02 0.219499E+02 0.241495E+02
Solute virial sum components: 0.502642E-13 -0.922562E-13 -0.277253E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57105E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26485E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6300000 is -.333043E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.795292 -22.075340 -0.050377 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 38731
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.628 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 79)
The smallest, largest and mean solvent acceptance rates= 0.30912 0.34460 0.32641
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002863 A ; 0.12454 degrees
The total displacement of the solvent system= 83.473137 A
The average solvent displacement square= 63.924446 A**2
The average total solvent displacement= 7.261221 A SD= 3.346507 A
The minimum and maximum total solvent displacements= 1.353583 17.818544 A
Average translational correlation between successive solvent moves= -0.12796
The acceptance-rate * average displacement**2= 0.000003 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001426 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.97382E-05 0.94079E-05 0.85398E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10369E-04 0.94098E-05 0.78173E-05
Number of crossing to neighboring cells in the current run:
0 110583 108924 108428 386 420 108187 465 423 107138
336 357 276 0 0 304 0 1 106947 329
311 312 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98333 0.97469 ( -56.34 55.85 deg)
Average solvent orientational correlation between start and end= 0.03709 +/- 0.56688 ( 2.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1338E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2412E+00 0.2589E+00 0.2415E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3819E+05 kcal/mol
The oldest position is 1896 configurations old for solvent 45 probability of getting stuck= 0.850E-01
N=6400000 E=-.1056069E+04 <E>= -1064.84 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 52 MOV A
E0,E1= 0.000000E+00 -0.360371E+00 <E0>,<E1>= 0.0000000E+00-0.2659648E+01 <Us(12,6,1)>= 4.1658 -6.5321 -0.0234
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.84051 kcal/mol
Standard deviation = 15.34621 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3897 SD= 0.7905 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3742 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3749 kcal/mol
Solute-solvent energy contributions: 0.41658E+01 (1/r**12) -0.65321E+01 (1/r**6) -0.23365E-01 (1/r) kcal/mol
Pressure= 0.938506E+03 atm Virial sum= 0.621352E+02 kcal/mol/A Solute virial sum= -0.894167E-12 kcal/mol/A
Virial sum components= 0.159945E+02 0.221181E+02 0.240226E+02
Solute virial sum components: -0.436201E-14 -0.706356E-12 -0.183448E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57357E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26596E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6400000 is -.335849E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.779530 -22.085350 -0.052666 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 39381
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 38)
The smallest, largest and mean solvent acceptance rates= 0.30985 0.34525 0.32641
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002756 A ; 0.12073 degrees
The total displacement of the solvent system= 83.286316 A
The average solvent displacement square= 63.638622 A**2
The average total solvent displacement= 7.240797 A SD= 3.348057 A
The minimum and maximum total solvent displacements= 1.414201 17.341545 A
Average translational correlation between successive solvent moves= -0.12798
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001373 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.94453E-05 0.84791E-05 0.71599E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10220E-04 0.90721E-05 0.72172E-05
Number of crossing to neighboring cells in the current run:
0 110841 109185 108732 386 420 108422 465 423 107727
336 357 276 0 0 304 0 1 107398 329
311 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99608 0.98172 ( -57.07 56.25 deg)
Average solvent orientational correlation between start and end= -0.03744 +/- 0.58443 ( -2.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1443E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2535E+00 0.2469E+00 0.2502E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4119E+05 kcal/mol
The oldest position is 2666 configurations old for solvent 38 probability of getting stuck= 0.557E-02
N=6500000 E=-.1074374E+04 <E>= -1064.90 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 103 MOV R
E0,E1= 0.000000E+00 -0.400807E+01 <E0>,<E1>= 0.0000000E+00-0.2662037E+01 <Us(12,6,1)>= 4.1675 -6.5359 -0.0232
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.90435 kcal/mol
Standard deviation = 15.29796 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.17 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3916 SD= 0.7882 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3762 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3769 kcal/mol
Solute-solvent energy contributions: 0.41675E+01 (1/r**12) -0.65359E+01 (1/r**6) -0.23246E-01 (1/r) kcal/mol
Pressure= 0.950744E+03 atm Virial sum= 0.604205E+02 kcal/mol/A Solute virial sum= 0.872388E-13 kcal/mol/A
Virial sum components= 0.157544E+02 0.213662E+02 0.232999E+02
Solute virial sum components: 0.643810E-13 0.417532E-13 -0.188954E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57397E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26620E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6500000 is -.336297E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.787558 -22.098133 -0.052397 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 39993
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 59 c= -1.1 -0.8 -3.1 Eb= -25.052 E(slt-slv/12-6-1)= 0.3 0.5 -0.1 ( 29 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 29 (for solvent 59)
The smallest, largest and mean solvent acceptance rates= 0.30911 0.34622 0.32629
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002645 A ; 0.11610 degrees
The total displacement of the solvent system= 85.114433 A
The average solvent displacement square= 66.463005 A**2
The average total solvent displacement= 7.414269 A SD= 3.389929 A
The minimum and maximum total solvent displacements= 1.663227 18.177374 A
Average translational correlation between successive solvent moves= -0.12798
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001317 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.98725E-05 0.90780E-05 0.75868E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10142E-04 0.90115E-05 0.70919E-05
Number of crossing to neighboring cells in the current run:
0 111386 109675 109066 387 420 108739 469 423 108007
338 359 276 0 0 304 0 1 107650 331
311 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98774 0.99929 ( -56.59 57.25 deg)
Average solvent orientational correlation between start and end= -0.03615 +/- 0.52066 ( -2.07 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1413E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2487E+00 0.2524E+00 0.2494E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.4032E+05 kcal/mol
The oldest position is 3219 configurations old for solvent 59 probability of getting stuck= 0.779E-03
N=6600000 E=-.1063288E+04 <E>= -1064.86 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 32 MOV A
E0,E1= 0.000000E+00 -0.377570E+01 <E0>,<E1>= 0.0000000E+00-0.2678531E+01 <Us(12,6,1)>= 4.1486 -6.5249 -0.0245
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.86387 kcal/mol
Standard deviation = 15.23760 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4008 SD= 0.7872 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3856 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3863 kcal/mol
Solute-solvent energy contributions: 0.41486E+01 (1/r**12) -0.65249E+01 (1/r**6) -0.24510E-01 (1/r) kcal/mol
Pressure= 0.952203E+03 atm Virial sum= 0.602161E+02 kcal/mol/A Solute virial sum= 0.583706E-13 kcal/mol/A
Virial sum components= 0.160609E+02 0.208058E+02 0.233494E+02
Solute virial sum components: 0.263073E-13 0.205303E-13 0.115329E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57704E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26785E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6600000 is -.341421E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.702137 -22.061096 -0.055247 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 40606
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.640 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 104)
The smallest, largest and mean solvent acceptance rates= 0.30951 0.34592 0.32629
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002670 A ; 0.11731 degrees
The total displacement of the solvent system= 86.834137 A
The average solvent displacement square= 69.175850 A**2
The average total solvent displacement= 7.559188 A SD= 3.469081 A
The minimum and maximum total solvent displacements= 1.499841 18.956079 A
Average translational correlation between successive solvent moves= -0.12800
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001330 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10390E-04 0.98564E-05 0.84751E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10081E-04 0.89803E-05 0.73722E-05
Number of crossing to neighboring cells in the current run:
0 111873 110263 109391 388 420 109046 469 423 108232
338 360 276 0 0 304 0 1 107845 331
313 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99509 0.97161 ( -57.01 55.67 deg)
Average solvent orientational correlation between start and end= -0.04620 +/- 0.58587 ( -2.65 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1375E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2442E+00 0.2384E+00 0.2393E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3923E+05 kcal/mol
The oldest position is 2039 configurations old for solvent 31 probability of getting stuck= 0.583E-01
N=6700000 E=-.1055592E+04 <E>= -1064.67 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 40 MOV A
E0,E1= 0.000000E+00 -0.396605E+01 <E0>,<E1>= 0.0000000E+00-0.2676888E+01 <Us(12,6,1)>= 4.1468 -6.5217 -0.0246
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.66903 kcal/mol
Standard deviation = 15.24432 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.08 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3995 SD= 0.7846 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3841 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3849 kcal/mol
Solute-solvent energy contributions: 0.41468E+01 (1/r**12) -0.65217E+01 (1/r**6) -0.24624E-01 (1/r) kcal/mol
Pressure= 0.955382E+03 atm Virial sum= 0.597708E+02 kcal/mol/A Solute virial sum= 0.382388E-13 kcal/mol/A
Virial sum components= 0.159791E+02 0.208071E+02 0.229846E+02
Solute virial sum components: 0.449773E-13 0.490647E-13 -0.558032E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57676E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26769E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6700000 is -.341146E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.694248 -22.050207 -0.055503 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 41265
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 7)
The smallest, largest and mean solvent acceptance rates= 0.30963 0.34544 0.32636
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002680 A ; 0.11756 degrees
The total displacement of the solvent system= 88.325302 A
The average solvent displacement square= 71.572098 A**2
The average total solvent displacement= 7.640331 A SD= 3.632828 A
The minimum and maximum total solvent displacements= 1.485936 20.632380 A
Average translational correlation between successive solvent moves= -0.12789
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001335 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10691E-04 0.10271E-04 0.85556E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10102E-04 0.90868E-05 0.77550E-05
Number of crossing to neighboring cells in the current run:
0 112250 110722 109668 391 420 109363 469 423 108501
339 360 279 0 0 304 0 1 108109 334
313 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98923 0.98095 ( -56.68 56.20 deg)
Average solvent orientational correlation between start and end= 0.02726 +/- 0.58321 ( 1.56 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1352E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2290E+00 0.2377E+00 0.2352E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3858E+05 kcal/mol
The oldest position is 1389 configurations old for solvent 7 probability of getting stuck= 0.474E+00
N=6800000 E=-.1045307E+04 <E>= -1064.61 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 100 MOV R
E0,E1= 0.000000E+00 -0.356726E+01 <E0>,<E1>= 0.0000000E+00-0.2682790E+01 <Us(12,6,1)>= 4.1374 -6.5150 -0.0248
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.61078 kcal/mol
Standard deviation = 15.20258 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.02 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.4024 SD= 0.7819 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3870 SD= 0.78 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3879 kcal/mol
Solute-solvent energy contributions: 0.41374E+01 (1/r**12) -0.65150E+01 (1/r**6) -0.24798E-01 (1/r) kcal/mol
Pressure= 0.943507E+03 atm Virial sum= 0.614345E+02 kcal/mol/A Solute virial sum= -0.203785E-12 kcal/mol/A
Virial sum components= 0.169525E+02 0.215510E+02 0.229310E+02
Solute virial sum components: -0.260415E-13 -0.361233E-13 -0.141620E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57743E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26828E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6800000 is -.343188E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.651537 -22.027521 -0.055894 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 41890
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.639 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 15)
The smallest, largest and mean solvent acceptance rates= 0.31002 0.34568 0.32645
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002655 A ; 0.11509 degrees
The total displacement of the solvent system= 90.400276 A
The average solvent displacement square= 74.974396 A**2
The average total solvent displacement= 7.803463 A SD= 3.752380 A
The minimum and maximum total solvent displacements= 1.859086 20.553364 A
Average translational correlation between successive solvent moves= -0.12793
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001323 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11198E-04 0.10831E-04 0.10892E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10184E-04 0.91976E-05 0.85628E-05
Number of crossing to neighboring cells in the current run:
0 112585 111084 110007 391 420 109723 469 423 108759
342 361 281 0 0 304 0 1 108386 334
314 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99823 0.95642 ( -57.19 54.80 deg)
Average solvent orientational correlation between start and end= -0.03266 +/- 0.57775 ( -1.87 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1246E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2213E+00 0.2307E+00 0.2272E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3557E+05 kcal/mol
The oldest position is 2301 configurations old for solvent 15 probability of getting stuck= 0.181E-01
N=6900000 E=-.1056818E+04 <E>= -1064.43 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 32 MOV R
E0,E1= 0.000000E+00 0.156215E+00 <E0>,<E1>= 0.0000000E+00-0.2675811E+01 <Us(12,6,1)>= 4.1528 -6.5276 -0.0247
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.42526 kcal/mol
Standard deviation = 15.25786 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.10 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3995 SD= 0.7814 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3842 SD= 0.78 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3850 kcal/mol
Solute-solvent energy contributions: 0.41528E+01 (1/r**12) -0.65276E+01 (1/r**6) -0.24664E-01 (1/r) kcal/mol
Pressure= 0.939614E+03 atm Virial sum= 0.619800E+02 kcal/mol/A Solute virial sum= -0.890341E-12 kcal/mol/A
Virial sum components= 0.173703E+02 0.212870E+02 0.233226E+02
Solute virial sum components: -0.344150E-13 -0.430634E-12 -0.425293E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57595E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26758E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 6900000 is -.340472E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.721180 -22.070305 -0.055594 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 42563
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.641 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 19 (for solvent 10)
The smallest, largest and mean solvent acceptance rates= 0.31097 0.34495 0.32653
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002606 A ; 0.11444 degrees
The total displacement of the solvent system= 90.535919 A
The average solvent displacement square= 75.199570 A**2
The average total solvent displacement= 7.858798 A SD= 3.665905 A
The minimum and maximum total solvent displacements= 1.633593 19.797770 A
Average translational correlation between successive solvent moves= -0.12786
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001299 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11164E-04 0.10586E-04 0.10516E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10187E-04 0.93515E-05 0.89763E-05
Number of crossing to neighboring cells in the current run:
0 112879 111524 110338 391 420 110049 469 423 109066
342 361 281 0 0 304 0 1 108574 334
314 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97492 0.98912 ( -55.86 56.67 deg)
Average solvent orientational correlation between start and end= -0.03585 +/- 0.56418 ( -2.05 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1257E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2171E+00 0.2194E+00 0.2299E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3586E+05 kcal/mol
The oldest position is 1680 configurations old for solvent 10 probability of getting stuck= 0.177E+00
N=7000000 E=-.1097618E+04 <E>= -1064.59 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.40 a=0.33 m= 9 MOV R
E0,E1= 0.000000E+00 -0.237112E+01 <E0>,<E1>= 0.0000000E+00-0.2666996E+01 <Us(12,6,1)>= 4.1686 -6.5399 -0.0240
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.59397 kcal/mol
Standard deviation = 15.34638 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.24 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61879E+01 kcal/mol
Solute-solvent energy= -2.3953 SD= 0.7824 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3800 SD= 0.78 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3807 kcal/mol
Solute-solvent energy contributions: 0.41686E+01 (1/r**12) -0.65399E+01 (1/r**6) -0.23959E-01 (1/r) kcal/mol
Pressure= 0.953187E+03 atm Virial sum= 0.600783E+02 kcal/mol/A Solute virial sum= -0.253570E-12 kcal/mol/A
Virial sum components= 0.169826E+02 0.199304E+02 0.231653E+02
Solute virial sum components: 0.483976E-14 -0.265038E-12 0.662789E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57495E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26670E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7000000 is -.337343E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.792221 -22.111649 -0.054005 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 43153
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.637 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 36)
The smallest, largest and mean solvent acceptance rates= 0.31073 0.34461 0.32640
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002444 A ; 0.10631 degrees
The total displacement of the solvent system= 90.768227 A
The average solvent displacement square= 75.585976 A**2
The average total solvent displacement= 7.893142 A SD= 3.644762 A
The minimum and maximum total solvent displacements= 1.468384 19.869324 A
Average translational correlation between successive solvent moves= -0.12797
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001218 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11009E-04 0.10137E-04 0.98034E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10220E-04 0.94037E-05 0.92676E-05
Number of crossing to neighboring cells in the current run:
0 113238 111925 110640 392 423 110367 473 423 109310
342 361 281 0 0 304 0 1 108776 334
314 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98959 0.98571 ( -56.70 56.48 deg)
Average solvent orientational correlation between start and end= -0.04568 +/- 0.58907 ( -2.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1343E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2275E+00 0.2225E+00 0.2430E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3832E+05 kcal/mol
The oldest position is 1728 configurations old for solvent 36 probability of getting stuck= 0.178E+00
N=7100000 E=-.1066734E+04 <E>= -1064.72 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 73 MOV R
E0,E1= 0.000000E+00 -0.127105E+01 <E0>,<E1>= 0.0000000E+00-0.2656235E+01 <Us(12,6,1)>= 4.1789 -6.5445 -0.0233
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.72122 kcal/mol
Standard deviation = 15.35281 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.26 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3890 SD= 0.7866 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3737 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3744 kcal/mol
Solute-solvent energy contributions: 0.41789E+01 (1/r**12) -0.65445E+01 (1/r**6) -0.23314E-01 (1/r) kcal/mol
Pressure= 0.957097E+03 atm Virial sum= 0.595304E+02 kcal/mol/A Solute virial sum= -0.589870E-12 kcal/mol/A
Virial sum components= 0.173198E+02 0.192939E+02 0.229167E+02
Solute virial sum components: -0.338133E-12 -0.752235E-13 -0.176514E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57281E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26562E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7100000 is -.334131E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.838665 -22.127426 -0.052550 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 43783
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.639 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.30981 0.34435 0.32638
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002462 A ; 0.10825 degrees
The total displacement of the solvent system= 90.169128 A
The average solvent displacement square= 74.591484 A**2
The average total solvent displacement= 7.882303 A SD= 3.529984 A
The minimum and maximum total solvent displacements= 0.985449 17.461180 A
Average translational correlation between successive solvent moves= -0.12793
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001226 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10572E-04 0.95794E-05 0.92852E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10200E-04 0.94195E-05 0.94660E-05
Number of crossing to neighboring cells in the current run:
0 113543 112199 111104 395 427 110880 473 423 109686
342 361 281 0 0 305 0 1 109162 334
314 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99768 0.98927 ( -57.16 56.68 deg)
Average solvent orientational correlation between start and end= -0.03752 +/- 0.56629 ( -2.15 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1290E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2189E+00 0.2185E+00 0.2339E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3682E+05 kcal/mol
The oldest position is 1817 configurations old for solvent 18 probability of getting stuck= 0.124E+00
N=7200000 E=-.1045926E+04 <E>= -1064.63 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.39 a=0.33 m= 12 MOV R
E0,E1= 0.000000E+00 -0.272244E+01 <E0>,<E1>= 0.0000000E+00-0.2650657E+01 <Us(12,6,1)>= 4.1823 -6.5438 -0.0240
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.62779 kcal/mol
Standard deviation = 15.32628 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.21 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3856 SD= 0.7852 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3705 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3711 kcal/mol
Solute-solvent energy contributions: 0.41823E+01 (1/r**12) -0.65438E+01 (1/r**6) -0.24034E-01 (1/r) kcal/mol
Pressure= 0.942535E+03 atm Virial sum= 0.615707E+02 kcal/mol/A Solute virial sum= -0.286892E-12 kcal/mol/A
Virial sum components= 0.185211E+02 0.197607E+02 0.232889E+02
Solute virial sum components: -0.305495E-12 -0.237787E-13 0.423815E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57167E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26507E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7200000 is -.332523E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.853970 -22.125027 -0.054172 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 44419
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.637 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 99)
The smallest, largest and mean solvent acceptance rates= 0.31054 0.34471 0.32646
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002499 A ; 0.10939 degrees
The total displacement of the solvent system= 91.592728 A
The average solvent displacement square= 76.965393 A**2
The average total solvent displacement= 7.979015 A SD= 3.647015 A
The minimum and maximum total solvent displacements= 0.830726 17.831436 A
Average translational correlation between successive solvent moves= -0.12789
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001245 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10502E-04 0.10257E-04 0.98874E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10151E-04 0.94838E-05 0.96339E-05
Number of crossing to neighboring cells in the current run:
0 113805 112390 111500 396 428 111289 474 425 110136
343 361 282 0 0 306 0 1 109656 336
314 314 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99934 0.99258 ( -57.26 56.87 deg)
Average solvent orientational correlation between start and end= -0.04785 +/- 0.60125 ( -2.74 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1147E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2131E+00 0.2167E+00 0.2088E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3273E+05 kcal/mol
The oldest position is 2708 configurations old for solvent 99 probability of getting stuck= 0.556E-02
N=7300000 E=-.1052299E+04 <E>= -1064.57 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 77 MOV R
E0,E1= 0.000000E+00 -0.441731E+00 <E0>,<E1>= 0.0000000E+00-0.2639224E+01 <Us(12,6,1)>= 4.1949 -6.5506 -0.0235
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.56534 kcal/mol
Standard deviation = 15.29030 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.16 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3792 SD= 0.7860 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3641 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3647 kcal/mol
Solute-solvent energy contributions: 0.41949E+01 (1/r**12) -0.65506E+01 (1/r**6) -0.23547E-01 (1/r) kcal/mol
Pressure= 0.933665E+03 atm Virial sum= 0.628134E+02 kcal/mol/A Solute virial sum= -0.817960E-12 kcal/mol/A
Virial sum components= 0.189782E+02 0.199610E+02 0.238742E+02
Solute virial sum components: -0.242813E-12 -0.431855E-12 -0.143293E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56910E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26392E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7300000 is -.328975E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.911116 -22.147787 -0.053075 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 45075
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.642 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.31094 0.34504 0.32654
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002471 A ; 0.10738 degrees
The total displacement of the solvent system= 91.801392 A
The average solvent displacement square= 77.316467 A**2
The average total solvent displacement= 8.032424 A SD= 3.577238 A
The minimum and maximum total solvent displacements= 1.334218 18.143131 A
Average translational correlation between successive solvent moves= -0.12789
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001231 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10360E-04 0.10074E-04 0.86779E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10151E-04 0.95242E-05 0.98140E-05
Number of crossing to neighboring cells in the current run:
0 114075 112656 112026 396 428 111768 474 425 110535
346 362 282 0 0 306 0 1 110016 337
315 315 1 1 278 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97512 0.99222 ( -55.87 56.85 deg)
Average solvent orientational correlation between start and end= -0.09867 +/- 0.57171 ( -5.65 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1189E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2070E+00 0.2138E+00 0.2099E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3393E+05 kcal/mol
The oldest position is 1554 configurations old for solvent 64 probability of getting stuck= 0.252E+00
N=7400000 E=-.1046050E+04 <E>= -1064.53 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 64 MOV R
E0,E1= 0.000000E+00 -0.456480E+00 <E0>,<E1>= 0.0000000E+00-0.2623624E+01 <Us(12,6,1)>= 4.2181 -6.5659 -0.0235
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.52803 kcal/mol
Standard deviation = 15.26280 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.11 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3712 SD= 0.7888 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3562 SD= 0.79 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3568 kcal/mol
Solute-solvent energy contributions: 0.42181E+01 (1/r**12) -0.65659E+01 (1/r**6) -0.23453E-01 (1/r) kcal/mol
Pressure= 0.934338E+03 atm Virial sum= 0.627191E+02 kcal/mol/A Solute virial sum= -0.752144E-12 kcal/mol/A
Virial sum components= 0.192033E+02 0.196833E+02 0.238325E+02
Solute virial sum components: -0.235292E-12 -0.518789E-12 0.193666E-14
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56596E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26236E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7400000 is -.323681E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.015577 -22.199524 -0.052863 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 45738
Number of full round-off error eliminations= 10
Number of geometry improvement trys= 10 failures= 0
Maximum solvent acceptance rate= 0.636 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.31125 0.34428 0.32660
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002423 A ; 0.10596 degrees
The total displacement of the solvent system= 92.600365 A
The average solvent displacement square= 78.668144 A**2
The average total solvent displacement= 8.101141 A SD= 3.611047 A
The minimum and maximum total solvent displacements= 1.168460 17.173168 A
Average translational correlation between successive solvent moves= -0.12789
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001207 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10423E-04 0.10198E-04 0.91122E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10158E-04 0.95280E-05 0.10259E-04
Number of crossing to neighboring cells in the current run:
0 114375 112971 112609 396 428 112321 474 425 110836
346 362 283 0 0 306 0 1 110289 337
315 315 1 1 280 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99588 0.99646 ( -57.06 57.09 deg)
Average solvent orientational correlation between start and end= -0.04573 +/- 0.59032 ( -2.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1211E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2095E+00 0.2077E+00 0.2040E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3455E+05 kcal/mol
The oldest position is 1624 configurations old for solvent 19 probability of getting stuck= 0.252E+00
N=7500000 E=-.1083238E+04 <E>= -1064.58 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 62 MOV R
E0,E1= 0.000000E+00 -0.381742E+01 <E0>,<E1>= 0.0000000E+00-0.2630502E+01 <Us(12,6,1)>= 4.2173 -6.5705 -0.0226
Accumulators are refreshed at Nmc= 7500000 Energy changes: total= 0.190E-01 solute-solvent=-0.119E-06 solvent-solvent= 0.190E-01
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.58476 kcal/mol
Standard deviation = 15.23452 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3758 SD= 0.7875 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3609 SD= 0.79 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3615 kcal/mol
Solute-solvent energy contributions: 0.42173E+01 (1/r**12) -0.65705E+01 (1/r**6) -0.22608E-01 (1/r) kcal/mol
Pressure= 0.929213E+03 atm Virial sum= 0.634371E+02 kcal/mol/A Solute virial sum= -0.105273E-12 kcal/mol/A
Virial sum components= 0.190832E+02 0.201861E+02 0.241678E+02
Solute virial sum components: -0.431963E-13 -0.256913E-13 -0.363857E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56758E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26305E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7500000 is -.325424E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.011974 -22.215254 -0.050959 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46370
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 28)
The smallest, largest and mean solvent acceptance rates= 0.31092 0.34438 0.32660
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002356 A ; 0.10296 degrees
The total displacement of the solvent system= 94.267342 A
The average solvent displacement square= 81.525986 A**2
The average total solvent displacement= 8.274658 A SD= 3.613311 A
The minimum and maximum total solvent displacements= 1.306252 17.143211 A
Average translational correlation between successive solvent moves= -0.12785
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001174 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10993E-04 0.10682E-04 0.98909E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10183E-04 0.96484E-05 0.10471E-04
Number of crossing to neighboring cells in the current run:
0 114764 113356 112970 396 428 112634 474 425 111282
347 366 283 0 0 309 0 1 110697 338
315 315 1 1 281 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99205 0.99458 ( -56.84 56.99 deg)
Average solvent orientational correlation between start and end= -0.06018 +/- 0.56104 ( -3.45 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1166E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1997E+00 0.2083E+00 0.2101E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3326E+05 kcal/mol
The oldest position is 1873 configurations old for solvent 65 probability of getting stuck= 0.846E-01
N=7600000 E=-.1061075E+04 <E>= -1064.68 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 27 MOV R
E0,E1= 0.000000E+00 -0.421871E+01 <E0>,<E1>= 0.0000000E+00-0.2638569E+01 <Us(12,6,1)>= 4.2105 -6.5685 -0.0226
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.68464 kcal/mol
Standard deviation = 15.21825 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.04 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3806 SD= 0.7858 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3655 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3662 kcal/mol
Solute-solvent energy contributions: 0.42105E+01 (1/r**12) -0.65685E+01 (1/r**6) -0.22557E-01 (1/r) kcal/mol
Pressure= 0.919449E+03 atm Virial sum= 0.648051E+02 kcal/mol/A Solute virial sum= 0.427546E-13 kcal/mol/A
Virial sum components= 0.194456E+02 0.206343E+02 0.247252E+02
Solute virial sum components: 0.314726E-13 -0.834518E-15 0.121165E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56922E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26386E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7600000 is -.327810E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.981161 -22.208418 -0.050844 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46977
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 21 (for solvent 103)
The smallest, largest and mean solvent acceptance rates= 0.31111 0.34568 0.32665
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002357 A ; 0.10342 degrees
The total displacement of the solvent system= 94.862984 A
The average solvent displacement square= 82.559502 A**2
The average total solvent displacement= 8.321807 A SD= 3.647880 A
The minimum and maximum total solvent displacements= 0.768854 17.044853 A
Average translational correlation between successive solvent moves= -0.12779
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001175 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10980E-04 0.10771E-04 0.10970E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10227E-04 0.97147E-05 0.10980E-04
Number of crossing to neighboring cells in the current run:
0 115034 113669 113369 396 428 113051 474 427 111687
349 368 289 0 0 315 0 1 111055 341
316 316 1 1 282 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96090 0.99917 ( -55.06 57.25 deg)
Average solvent orientational correlation between start and end= -0.01218 +/- 0.57116 ( -0.70 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1160E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1971E+00 0.2090E+00 0.2104E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3311E+05 kcal/mol
The oldest position is 2157 configurations old for solvent 105 probability of getting stuck= 0.392E-01
N=7700000 E=-.1061125E+04 <E>= -1064.64 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 100 MOV A
E0,E1= 0.000000E+00 -0.136883E+01 <E0>,<E1>= 0.0000000E+00-0.2643577E+01 <Us(12,6,1)>= 4.2136 -6.5751 -0.0231
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.63739 kcal/mol
Standard deviation = 15.16648 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.96 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3845 SD= 0.7841 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3695 SD= 0.78 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3702 kcal/mol
Solute-solvent energy contributions: 0.42136E+01 (1/r**12) -0.65751E+01 (1/r**6) -0.23071E-01 (1/r) kcal/mol
Pressure= 0.913011E+03 atm Virial sum= 0.657072E+02 kcal/mol/A Solute virial sum= -0.477045E-12 kcal/mol/A
Virial sum components= 0.196856E+02 0.207769E+02 0.252446E+02
Solute virial sum components: -0.272823E-12 -0.812111E-13 -0.123010E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.57039E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26436E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7700000 is -.328735E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 18.995375 -22.230719 -0.052003 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 47653
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.31160 0.34529 0.32672
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002344 A ; 0.10252 degrees
The total displacement of the solvent system= 95.807869 A
The average solvent displacement square= 84.212364 A**2
The average total solvent displacement= 8.391654 A SD= 3.713826 A
The minimum and maximum total solvent displacements= 1.019501 16.983740 A
Average translational correlation between successive solvent moves= -0.12775
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001168 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11087E-04 0.10919E-04 0.10862E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10280E-04 0.98370E-05 0.11301E-04
Number of crossing to neighboring cells in the current run:
0 115315 113955 113594 396 431 113244 474 427 112098
349 368 289 0 0 315 0 1 111432 341
318 316 1 1 282 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99745 0.94555 ( -57.15 54.18 deg)
Average solvent orientational correlation between start and end= -0.09770 +/- 0.57161 ( -5.60 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1130E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1935E+00 0.2015E+00 0.2067E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3224E+05 kcal/mol
The oldest position is 1911 configurations old for solvent 37 probability of getting stuck= 0.843E-01
N=7800000 E=-.1059364E+04 <E>= -1064.66 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.38 a=0.33 m= 61 MOV R
E0,E1= 0.000000E+00 -0.422346E+00 <E0>,<E1>= 0.0000000E+00-0.2634104E+01 <Us(12,6,1)>= 4.2388 -6.5956 -0.0245
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.66241 kcal/mol
Standard deviation = 15.14296 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.92 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3813 SD= 0.7858 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3664 SD= 0.79 kcal/mol Correlation coefficient= 0.99979
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3670 kcal/mol
Solute-solvent energy contributions: 0.42388E+01 (1/r**12) -0.65956E+01 (1/r**6) -0.24459E-01 (1/r) kcal/mol
Pressure= 0.915515E+03 atm Virial sum= 0.653564E+02 kcal/mol/A Solute virial sum= -0.643031E-12 kcal/mol/A
Virial sum components= 0.195012E+02 0.206530E+02 0.252022E+02
Solute virial sum components: -0.438447E-13 -0.492414E-12 -0.106772E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56881E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26341E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7800000 is -.324639E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.108744 -22.300007 -0.055131 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 48289
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.634 at stepsize 0.01 max/2 at 0.19 max/3 at 0.26 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 60)
The smallest, largest and mean solvent acceptance rates= 0.31112 0.34526 0.32667
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002232 A ; 0.09758 degrees
The total displacement of the solvent system= 96.218063 A
The average solvent displacement square= 84.935013 A**2
The average total solvent displacement= 8.441537 A SD= 3.698036 A
The minimum and maximum total solvent displacements= 1.269740 17.528326 A
Average translational correlation between successive solvent moves= -0.12776
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001113 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10948E-04 0.10755E-04 0.10722E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10282E-04 0.98918E-05 0.11400E-04
Number of crossing to neighboring cells in the current run:
0 115680 114370 113708 396 432 113374 474 429 112279
349 368 289 0 0 315 0 1 111613 341
318 316 1 1 282 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99394 0.98004 ( -56.95 56.15 deg)
Average solvent orientational correlation between start and end= -0.09826 +/- 0.58222 ( -5.63 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1153E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1950E+00 0.2090E+00 0.2054E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3291E+05 kcal/mol
The oldest position is 2042 configurations old for solvent 60 probability of getting stuck= 0.577E-01
N=7900000 E=-.1066337E+04 <E>= -1064.63 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 79 MOV A
E0,E1= 0.000000E+00 -0.266323E+01 <E0>,<E1>= 0.0000000E+00-0.2611482E+01 <Us(12,6,1)>= 4.2807 -6.6257 -0.0259
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.62745 kcal/mol
Standard deviation = 15.09075 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.84 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3709 SD= 0.7932 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3560 SD= 0.79 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3567 kcal/mol
Solute-solvent energy contributions: 0.42807E+01 (1/r**12) -0.66257E+01 (1/r**6) -0.25906E-01 (1/r) kcal/mol
Pressure= 0.909728E+03 atm Virial sum= 0.661671E+02 kcal/mol/A Solute virial sum= -0.336385E-12 kcal/mol/A
Virial sum components= 0.202161E+02 0.210846E+02 0.248664E+02
Solute virial sum components: -0.342618E-13 -0.150947E-12 -0.151176E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56416E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26115E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 7900000 is -.316265E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.297709 -22.401962 -0.058392 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 48924
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 95)
The smallest, largest and mean solvent acceptance rates= 0.31047 0.34589 0.32675
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002270 A ; 0.09950 degrees
The total displacement of the solvent system= 98.188698 A
The average solvent displacement square= 88.449730 A**2
The average total solvent displacement= 8.639956 A SD= 3.714954 A
The minimum and maximum total solvent displacements= 1.669312 17.829226 A
Average translational correlation between successive solvent moves= -0.12776
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001132 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11404E-04 0.11365E-04 0.12305E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10372E-04 0.10069E-04 0.11917E-04
Number of crossing to neighboring cells in the current run:
0 116026 114712 113880 396 436 113602 477 429 112440
349 368 289 0 0 315 0 1 111765 341
318 316 1 1 282 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97201 0.99360 ( -55.69 56.93 deg)
Average solvent orientational correlation between start and end= -0.08956 +/- 0.56728 ( -5.13 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1095E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1964E+00 0.1971E+00 0.1911E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3124E+05 kcal/mol
The oldest position is 1968 configurations old for solvent 38 probability of getting stuck= 0.576E-01
N=8000000 E=-.1061069E+04 <E>= -1064.43 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 15 MOV A
E0,E1= 0.000000E+00 -0.177337E+01 <E0>,<E1>= 0.0000000E+00-0.2597557E+01 <Us(12,6,1)>= 4.3065 -6.6456 -0.0253
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.43095 kcal/mol
Standard deviation = 15.16211 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.95 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3644 SD= 0.7955 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3494 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3502 kcal/mol
Solute-solvent energy contributions: 0.43065E+01 (1/r**12) -0.66456E+01 (1/r**6) -0.25298E-01 (1/r) kcal/mol
Pressure= 0.898511E+03 atm Virial sum= 0.677388E+02 kcal/mol/A Solute virial sum= -0.505421E-12 kcal/mol/A
Virial sum components= 0.206317E+02 0.214957E+02 0.256114E+02
Solute virial sum components: -0.240805E-12 -0.606608E-13 -0.203956E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56151E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25976E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8000000 is -.311224E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.413826 -22.469046 -0.057022 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 49635
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.629 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 66)
The smallest, largest and mean solvent acceptance rates= 0.31071 0.34568 0.32688
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002289 A ; 0.09979 degrees
The total displacement of the solvent system= 99.046471 A
The average solvent displacement square= 90.001869 A**2
The average total solvent displacement= 8.673048 A SD= 3.844490 A
The minimum and maximum total solvent displacements= 1.248139 19.680696 A
Average translational correlation between successive solvent moves= -0.12770
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001141 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11481E-04 0.10746E-04 0.12205E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10462E-04 0.10227E-04 0.12314E-04
Number of crossing to neighboring cells in the current run:
0 116323 114985 113966 396 437 113742 478 433 112530
351 368 289 0 0 315 0 1 111839 342
318 316 1 1 282 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99918 0.99711 ( -57.25 57.13 deg)
Average solvent orientational correlation between start and end= -0.09311 +/- 0.57757 ( -5.33 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1059E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1928E+00 0.1912E+00 0.1970E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3022E+05 kcal/mol
The oldest position is 2058 configurations old for solvent 66 probability of getting stuck= 0.573E-01
N=8100000 E=-.1061345E+04 <E>= -1064.45 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 44 MOV A
E0,E1= 0.000000E+00 -0.400807E+01 <E0>,<E1>= 0.0000000E+00-0.2602782E+01 <Us(12,6,1)>= 4.3054 -6.6481 -0.0252
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.44670 kcal/mol
Standard deviation = 15.11439 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.88 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3679 SD= 0.7935 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3528 SD= 0.79 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3537 kcal/mol
Solute-solvent energy contributions: 0.43054E+01 (1/r**12) -0.66481E+01 (1/r**6) -0.25220E-01 (1/r) kcal/mol
Pressure= 0.891538E+03 atm Virial sum= 0.687156E+02 kcal/mol/A Solute virial sum= -0.564058E-15 kcal/mol/A
Virial sum components= 0.209202E+02 0.216801E+02 0.261154E+02
Solute virial sum components: 0.434578E-13 -0.215347E-13 -0.224872E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56246E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.26028E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8100000 is -.312538E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.409002 -22.477539 -0.056847 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 50251
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.31065 0.34610 0.32691
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002194 A ; 0.09616 degrees
The total displacement of the solvent system= 101.212601 A
The average solvent displacement square= 93.981567 A**2
The average total solvent displacement= 8.862660 A SD= 3.928717 A
The minimum and maximum total solvent displacements= 2.101168 21.201223 A
Average translational correlation between successive solvent moves= -0.12780
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001094 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12161E-04 0.11455E-04 0.13227E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10579E-04 0.10481E-04 0.12706E-04
Number of crossing to neighboring cells in the current run:
0 116666 115293 114186 397 439 113978 480 434 112736
351 368 289 0 0 315 0 1 111977 342
318 316 1 1 283 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99484 0.98030 ( -57.00 56.17 deg)
Average solvent orientational correlation between start and end= -0.00520 +/- 0.59270 ( -0.30 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1062E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1841E+00 0.1939E+00 0.1949E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3032E+05 kcal/mol
The oldest position is 2121 configurations old for solvent 85 probability of getting stuck= 0.389E-01
N=8200000 E=-.1065114E+04 <E>= -1064.43 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 7 MOV R
E0,E1= 0.000000E+00 -0.236005E+01 <E0>,<E1>= 0.0000000E+00-0.2592231E+01 <Us(12,6,1)>= 4.3269 -6.6645 -0.0258
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.43102 kcal/mol
Standard deviation = 15.07438 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.81 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3634 SD= 0.7954 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3483 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3492 kcal/mol
Solute-solvent energy contributions: 0.43269E+01 (1/r**12) -0.66645E+01 (1/r**6) -0.25824E-01 (1/r) kcal/mol
Pressure= 0.890480E+03 atm Virial sum= 0.688638E+02 kcal/mol/A Solute virial sum= -0.376368E-12 kcal/mol/A
Virial sum components= 0.209928E+02 0.214515E+02 0.264196E+02
Solute virial sum components: -0.121117E-12 -0.119957E-12 -0.135295E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56019E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25922E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8200000 is -.308499E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.506147 -22.532925 -0.058208 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 50922
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 30 c= -5.5 4.1 4.0 Eb= -24.984 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 25 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 25 (for solvent 30)
The smallest, largest and mean solvent acceptance rates= 0.31020 0.34672 0.32690
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002152 A ; 0.09356 degrees
The total displacement of the solvent system= 102.657120 A
The average solvent displacement square= 96.683342 A**2
The average total solvent displacement= 8.999504 A SD= 3.961347 A
The minimum and maximum total solvent displacements= 1.956090 22.655750 A
Average translational correlation between successive solvent moves= -0.12779
The acceptance-rate * average displacement**2= 0.000002 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001073 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12431E-04 0.12339E-04 0.14521E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10737E-04 0.10869E-04 0.13402E-04
Number of crossing to neighboring cells in the current run:
0 116840 115553 114567 398 439 114417 482 434 113032
351 369 289 0 0 316 0 1 112261 342
319 320 1 1 283 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99287 0.99789 ( -56.89 57.17 deg)
Average solvent orientational correlation between start and end= -0.08057 +/- 0.57720 ( -4.62 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1074E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1905E+00 0.1773E+00 0.1933E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3065E+05 kcal/mol
The oldest position is 2693 configurations old for solvent 30 probability of getting stuck= 0.547E-02
N=8300000 E=-.1092477E+04 <E>= -1064.63 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 41 MOV R
E0,E1= 0.000000E+00 0.890466E+00 <E0>,<E1>= 0.0000000E+00-0.2584486E+01 <Us(12,6,1)>= 4.3460 -6.6796 -0.0269
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.62608 kcal/mol
Standard deviation = 15.14795 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.93 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3605 SD= 0.7963 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3455 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3464 kcal/mol
Solute-solvent energy contributions: 0.43460E+01 (1/r**12) -0.66796E+01 (1/r**6) -0.26852E-01 (1/r) kcal/mol
Pressure= 0.901898E+03 atm Virial sum= 0.672642E+02 kcal/mol/A Solute virial sum= -0.648718E-12 kcal/mol/A
Virial sum components= 0.203986E+02 0.207350E+02 0.261306E+02
Solute virial sum components: -0.127945E-12 -0.311069E-12 -0.209705E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55880E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25845E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8300000 is -.305264E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.592003 -22.584118 -0.060524 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 51489
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 80)
The smallest, largest and mean solvent acceptance rates= 0.30956 0.34662 0.32672
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002026 A ; 0.08840 degrees
The total displacement of the solvent system= 103.676445 A
The average solvent displacement square= 98.612900 A**2
The average total solvent displacement= 9.083038 A SD= 4.013890 A
The minimum and maximum total solvent displacements= 2.194978 23.160364 A
Average translational correlation between successive solvent moves= -0.12780
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001010 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12553E-04 0.12504E-04 0.14596E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10895E-04 0.11139E-04 0.13967E-04
Number of crossing to neighboring cells in the current run:
0 117088 115798 114994 398 441 114829 482 435 113215
351 369 292 0 0 318 0 1 112462 342
319 320 1 1 286 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99983 0.99365 ( -57.29 56.93 deg)
Average solvent orientational correlation between start and end= -0.02354 +/- 0.58658 ( -1.35 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1134E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1893E+00 0.1937E+00 0.1998E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3235E+05 kcal/mol
The oldest position is 1956 configurations old for solvent 62 probability of getting stuck= 0.844E-01
N=8400000 E=-.1060170E+04 <E>= -1064.65 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 46 MOV R
E0,E1= 0.000000E+00 -0.637560E+00 <E0>,<E1>= 0.0000000E+00-0.2576352E+01 <Us(12,6,1)>= 4.3615 -6.6910 -0.0274
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.65183 kcal/mol
Standard deviation = 15.11969 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.89 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3568 SD= 0.7980 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3420 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3428 kcal/mol
Solute-solvent energy contributions: 0.43615E+01 (1/r**12) -0.66910E+01 (1/r**6) -0.27374E-01 (1/r) kcal/mol
Pressure= 0.899950E+03 atm Virial sum= 0.675370E+02 kcal/mol/A Solute virial sum= -0.487438E-12 kcal/mol/A
Virial sum components= 0.202162E+02 0.208592E+02 0.264617E+02
Solute virial sum components: -0.253021E-12 -0.390600E-13 -0.195357E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55715E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25764E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8400000 is -.302219E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.662079 -22.622572 -0.061702 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 52089
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 26)
The smallest, largest and mean solvent acceptance rates= 0.30935 0.34721 0.32672
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002105 A ; 0.09184 degrees
The total displacement of the solvent system= 102.980858 A
The average solvent displacement square= 97.294106 A**2
The average total solvent displacement= 9.062601 A SD= 3.894017 A
The minimum and maximum total solvent displacements= 2.584360 22.751999 A
Average translational correlation between successive solvent moves= -0.12784
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001049 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12071E-04 0.12215E-04 0.13604E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.10975E-04 0.11374E-04 0.14102E-04
Number of crossing to neighboring cells in the current run:
0 117444 116216 115286 399 442 115130 485 437 113556
351 369 294 0 0 320 0 1 112877 342
320 321 1 1 287 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99723 0.95768 ( -57.14 54.87 deg)
Average solvent orientational correlation between start and end= -0.00839 +/- 0.50305 ( -0.48 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1043E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1870E+00 0.1742E+00 0.1870E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2975E+05 kcal/mol
The oldest position is 1405 configurations old for solvent 80 probability of getting stuck= 0.472E+00
N=8500000 E=-.1029283E+04 <E>= -1064.63 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.35 a=0.33 m= 39 MOV R
E0,E1= 0.000000E+00 -0.177177E+01 <E0>,<E1>= 0.0000000E+00-0.2571495E+01 <Us(12,6,1)>= 4.3681 -6.6949 -0.0274
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.63071 kcal/mol
Standard deviation = 15.12347 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.89 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3543 SD= 0.7983 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3396 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3404 kcal/mol
Solute-solvent energy contributions: 0.43681E+01 (1/r**12) -0.66949E+01 (1/r**6) -0.27409E-01 (1/r) kcal/mol
Pressure= 0.895223E+03 atm Virial sum= 0.681993E+02 kcal/mol/A Solute virial sum= -0.404491E-12 kcal/mol/A
Virial sum components= 0.200728E+02 0.213738E+02 0.267527E+02
Solute virial sum components: -0.720655E-13 -0.124073E-12 -0.208353E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55628E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25715E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8500000 is -.300614E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.691545 -22.635904 -0.061780 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 52684
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.326
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 28)
The smallest, largest and mean solvent acceptance rates= 0.30948 0.34688 0.32674
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002082 A ; 0.09122 degrees
The total displacement of the solvent system= 103.788033 A
The average solvent displacement square= 98.825287 A**2
The average total solvent displacement= 9.157264 A SD= 3.869084 A
The minimum and maximum total solvent displacements= 2.121631 23.284966 A
Average translational correlation between successive solvent moves= -0.12781
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001038 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.12128E-04 0.12287E-04 0.14151E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11076E-04 0.11530E-04 0.14456E-04
Number of crossing to neighboring cells in the current run:
0 117652 116484 115526 399 442 115415 485 437 113895
351 369 296 0 0 321 0 1 113218 342
320 325 1 1 290 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99850 0.96930 ( -57.21 55.54 deg)
Average solvent orientational correlation between start and end= -0.02459 +/- 0.57594 ( -1.41 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1007E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1844E+00 0.1724E+00 0.1891E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2874E+05 kcal/mol
The oldest position is 1646 configurations old for solvent 104 probability of getting stuck= 0.177E+00
N=8600000 E=-.1042270E+04 <E>= -1064.53 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 23 MOV R
E0,E1= 0.000000E+00 -0.298389E+01 <E0>,<E1>= 0.0000000E+00-0.2576847E+01 <Us(12,6,1)>= 4.3738 -6.7053 -0.0273
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.53282 kcal/mol
Standard deviation = 15.11787 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.88 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3587 SD= 0.7978 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3441 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3449 kcal/mol
Solute-solvent energy contributions: 0.43738E+01 (1/r**12) -0.67053E+01 (1/r**6) -0.27263E-01 (1/r) kcal/mol
Pressure= 0.902365E+03 atm Virial sum= 0.671987E+02 kcal/mol/A Solute virial sum= -0.147303E-12 kcal/mol/A
Virial sum components= 0.196710E+02 0.211150E+02 0.264127E+02
Solute virial sum components: -0.143540E-13 -0.892045E-13 -0.437447E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55759E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25768E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8600000 is -.301489E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.717407 -22.670841 -0.061452 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 53243
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 81)
The smallest, largest and mean solvent acceptance rates= 0.30893 0.34752 0.32672
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002039 A ; 0.08941 degrees
The total displacement of the solvent system= 102.730507 A
The average solvent displacement square= 96.821632 A**2
The average total solvent displacement= 9.029098 A SD= 3.911141 A
The minimum and maximum total solvent displacements= 1.535306 22.953878 A
Average translational correlation between successive solvent moves= -0.12781
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.001017 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11573E-04 0.11214E-04 0.12748E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11115E-04 0.11622E-04 0.14476E-04
Number of crossing to neighboring cells in the current run:
0 118020 116769 115875 399 442 115752 485 437 114145
351 369 296 0 0 321 0 1 113513 342
320 325 1 1 290 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98997 0.99484 ( -56.72 57.00 deg)
Average solvent orientational correlation between start and end= 0.00668 +/- 0.53956 ( 0.38 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1055E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1858E+00 0.1796E+00 0.1834E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.3010E+05 kcal/mol
The oldest position is 2187 configurations old for solvent 81 probability of getting stuck= 0.265E-01
N=8700000 E=-.1069989E+04 <E>= -1064.52 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 57 MOV R
E0,E1= 0.000000E+00 -0.491168E+01 <E0>,<E1>= 0.0000000E+00-0.2586658E+01 <Us(12,6,1)>= 4.3649 -6.7023 -0.0270
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.51771 kcal/mol
Standard deviation = 15.11604 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.88 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3644 SD= 0.7980 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3499 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3508 kcal/mol
Solute-solvent energy contributions: 0.43649E+01 (1/r**12) -0.67023E+01 (1/r**6) -0.27044E-01 (1/r) kcal/mol
Pressure= 0.903449E+03 atm Virial sum= 0.670468E+02 kcal/mol/A Solute virial sum= 0.690846E-13 kcal/mol/A
Virial sum components= 0.197770E+02 0.211790E+02 0.260909E+02
Solute virial sum components: 0.280418E-13 0.255610E-13 0.154818E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55998E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25867E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8700000 is -.304441E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.677414 -22.660866 -0.060958 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 53842
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.629 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 27)
The smallest, largest and mean solvent acceptance rates= 0.30849 0.34721 0.32667
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.002004 A ; 0.08835 degrees
The total displacement of the solvent system= 102.660088 A
The average solvent displacement square= 96.688934 A**2
The average total solvent displacement= 9.029615 A SD= 3.892940 A
The minimum and maximum total solvent displacements= 2.697544 22.028372 A
Average translational correlation between successive solvent moves= -0.12784
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000999 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11334E-04 0.10929E-04 0.12263E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11120E-04 0.11623E-04 0.14247E-04
Number of crossing to neighboring cells in the current run:
0 118353 117085 116346 399 442 116113 485 437 114541
353 369 298 0 0 322 0 1 114028 344
321 325 1 1 291 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99951 0.99532 ( -57.27 57.03 deg)
Average solvent orientational correlation between start and end= -0.05605 +/- 0.55977 ( -3.21 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1022E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1846E+00 0.1815E+00 0.1793E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2916E+05 kcal/mol
The oldest position is 1579 configurations old for solvent 103 probability of getting stuck= 0.251E+00
N=8800000 E=-.1074668E+04 <E>= -1064.71 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 55 MOV R
E0,E1= 0.000000E+00 -0.372086E+01 <E0>,<E1>= 0.0000000E+00-0.2591491E+01 <Us(12,6,1)>= 4.3658 -6.7063 -0.0274
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.70956 kcal/mol
Standard deviation = 15.17793 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.98 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3680 SD= 0.7982 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3535 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3545 kcal/mol
Solute-solvent energy contributions: 0.43658E+01 (1/r**12) -0.67063E+01 (1/r**6) -0.27439E-01 (1/r) kcal/mol
Pressure= 0.902819E+03 atm Virial sum= 0.671351E+02 kcal/mol/A Solute virial sum= -0.219615E-13 kcal/mol/A
Virial sum components= 0.202133E+02 0.211242E+02 0.257976E+02
Solute virial sum components: -0.418012E-14 0.252353E-13 -0.430167E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56104E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25915E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8800000 is -.305492E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.681337 -22.674410 -0.061849 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 54425
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 79 c= 3.6 2.2 -4.0 Eb= -26.596 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 24 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 24 (for solvent 79)
The smallest, largest and mean solvent acceptance rates= 0.30822 0.34664 0.32663
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001983 A ; 0.08629 degrees
The total displacement of the solvent system= 103.318825 A
The average solvent displacement square= 97.933762 A**2
The average total solvent displacement= 9.048447 A SD= 4.007415 A
The minimum and maximum total solvent displacements= 2.300347 23.008249 A
Average translational correlation between successive solvent moves= -0.12778
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000989 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11353E-04 0.10773E-04 0.12245E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11136E-04 0.11719E-04 0.14219E-04
Number of crossing to neighboring cells in the current run:
0 118794 117508 116617 399 442 116405 485 437 114826
353 369 298 0 0 324 0 1 114298 344
321 327 1 1 294 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99793 0.99927 ( -57.18 57.25 deg)
Average solvent orientational correlation between start and end= -0.03021 +/- 0.54430 ( -1.73 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.1022E+01
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1865E+00 0.1774E+00 0.1837E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2915E+05 kcal/mol
The oldest position is 3074 configurations old for solvent 79 probability of getting stuck= 0.114E-02
N=8900000 E=-.1078642E+04 <E>= -1064.77 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 32 MOV R
E0,E1= 0.000000E+00 -0.394844E+01 <E0>,<E1>= 0.0000000E+00-0.2588119E+01 <Us(12,6,1)>= 4.3678 -6.7060 -0.0277
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.77195 kcal/mol
Standard deviation = 15.15875 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.95 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3659 SD= 0.7965 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3513 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3524 kcal/mol
Solute-solvent energy contributions: 0.43678E+01 (1/r**12) -0.67060E+01 (1/r**6) -0.27692E-01 (1/r) kcal/mol
Pressure= 0.900757E+03 atm Virial sum= 0.674241E+02 kcal/mol/A Solute virial sum= 0.482029E-14 kcal/mol/A
Virial sum components= 0.200181E+02 0.212382E+02 0.261678E+02
Solute virial sum components: -0.400489E-13 0.299359E-13 0.149333E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.56037E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25881E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 8900000 is -.304537E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.690353 -22.673309 -0.062419 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 55005
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Solvent 39 c= 6.9 1.2 -2.0 Eb= -22.466 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 22 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 21 successive trys
Largest number of successive rejections= 22 (for solvent 39)
The smallest, largest and mean solvent acceptance rates= 0.30857 0.34637 0.32660
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001961 A ; 0.08642 degrees
The total displacement of the solvent system= 104.604652 A
The average solvent displacement square= 100.386543 A**2
The average total solvent displacement= 9.141524 A SD= 4.101107 A
The minimum and maximum total solvent displacements= 2.105025 23.979511 A
Average translational correlation between successive solvent moves= -0.12781
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000978 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11573E-04 0.11079E-04 0.13041E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11172E-04 0.11754E-04 0.14276E-04
Number of crossing to neighboring cells in the current run:
0 119203 118013 116895 403 453 116684 486 443 115077
353 369 298 0 0 324 0 1 114586 344
321 327 1 1 294 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98858 0.99959 ( -56.64 57.27 deg)
Average solvent orientational correlation between start and end= -0.08652 +/- 0.54097 ( -4.96 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9852E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1797E+00 0.1739E+00 0.1671E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2811E+05 kcal/mol
The oldest position is 2841 configurations old for solvent 39 probability of getting stuck= 0.251E-02
N=9000000 E=-.1074911E+04 <E>= -1064.81 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.37 a=0.33 m= 86 MOV R
E0,E1= 0.000000E+00 -0.266395E+01 <E0>,<E1>= 0.0000000E+00-0.2587510E+01 <Us(12,6,1)>= 4.3714 -6.7092 -0.0282
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.80998 kcal/mol
Standard deviation = 15.13106 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.90 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3660 SD= 0.7945 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3515 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3526 kcal/mol
Solute-solvent energy contributions: 0.43714E+01 (1/r**12) -0.67092E+01 (1/r**6) -0.28211E-01 (1/r) kcal/mol
Pressure= 0.899463E+03 atm Virial sum= 0.676053E+02 kcal/mol/A Solute virial sum= -0.138467E-12 kcal/mol/A
Virial sum components= 0.199826E+02 0.214946E+02 0.261281E+02
Solute virial sum components: -0.770621E-13 0.178575E-13 -0.792624E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55984E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25875E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9000000 is -.304102E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.706686 -22.684120 -0.063588 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 55611
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 17 (for solvent 3)
The smallest, largest and mean solvent acceptance rates= 0.30943 0.34640 0.32663
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001977 A ; 0.08654 degrees
The total displacement of the solvent system= 103.805023 A
The average solvent displacement square= 98.857635 A**2
The average total solvent displacement= 9.080265 A SD= 4.050485 A
The minimum and maximum total solvent displacements= 1.515012 23.698471 A
Average translational correlation between successive solvent moves= -0.12779
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000985 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11012E-04 0.10246E-04 0.12096E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11158E-04 0.11832E-04 0.13980E-04
Number of crossing to neighboring cells in the current run:
0 119451 118265 117361 409 461 117043 498 446 115330
353 369 298 0 0 324 0 1 114836 344
321 327 1 1 294 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99251 0.99892 ( -56.87 57.23 deg)
Average solvent orientational correlation between start and end= -0.05704 +/- 0.57828 ( -3.27 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9673E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1736E+00 0.1773E+00 0.1660E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2760E+05 kcal/mol
The oldest position is 1963 configurations old for solvent 12 probability of getting stuck= 0.578E-01
N=9100000 E=-.1049887E+04 <E>= -1064.68 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 92 MOV A
E0,E1= 0.000000E+00 -0.165322E+00 <E0>,<E1>= 0.0000000E+00-0.2577371E+01 <Us(12,6,1)>= 4.3728 -6.7038 -0.0280
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.67856 kcal/mol
Standard deviation = 15.19623 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.01 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3590 SD= 0.7981 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3447 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3456 kcal/mol
Solute-solvent energy contributions: 0.43728E+01 (1/r**12) -0.67038E+01 (1/r**6) -0.27975E-01 (1/r) kcal/mol
Pressure= 0.899734E+03 atm Virial sum= 0.675673E+02 kcal/mol/A Solute virial sum= -0.506337E-12 kcal/mol/A
Virial sum components= 0.200605E+02 0.214545E+02 0.260523E+02
Solute virial sum components: -0.217895E-12 -0.910791E-13 -0.197364E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55731E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25774E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9100000 is -.301631E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.712738 -22.665995 -0.063056 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 56278
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.634 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 11 (for solvent 36)
The smallest, largest and mean solvent acceptance rates= 0.30940 0.34537 0.32667
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001961 A ; 0.08608 degrees
The total displacement of the solvent system= 105.660461 A
The average solvent displacement square= 102.423233 A**2
The average total solvent displacement= 9.222269 A SD= 4.168091 A
The minimum and maximum total solvent displacements= 1.128887 24.458439 A
Average translational correlation between successive solvent moves= -0.12775
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000978 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11416E-04 0.10799E-04 0.12627E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11188E-04 0.11852E-04 0.13940E-04
Number of crossing to neighboring cells in the current run:
0 119737 118513 117741 412 465 117415 499 446 115639
353 369 298 0 0 324 0 1 115153 344
321 327 1 1 295 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98228 0.97575 ( -56.28 55.91 deg)
Average solvent orientational correlation between start and end= -0.02746 +/- 0.55282 ( -1.57 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9547E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1745E+00 0.1629E+00 0.1747E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2724E+05 kcal/mol
The oldest position is 1699 configurations old for solvent 56 probability of getting stuck= 0.177E+00
N=9200000 E=-.1072697E+04 <E>= -1064.68 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.35 a=0.33 m= 98 MOV R
E0,E1= 0.000000E+00 -0.275074E+01 <E0>,<E1>= 0.0000000E+00-0.2564942E+01 <Us(12,6,1)>= 4.3793 -6.7033 -0.0271
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.67649 kcal/mol
Standard deviation = 15.20770 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.02 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3511 SD= 0.8024 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3369 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3376 kcal/mol
Solute-solvent energy contributions: 0.43793E+01 (1/r**12) -0.67033E+01 (1/r**6) -0.27098E-01 (1/r) kcal/mol
Pressure= 0.896624E+03 atm Virial sum= 0.680031E+02 kcal/mol/A Solute virial sum= -0.133976E-12 kcal/mol/A
Virial sum components= 0.202279E+02 0.216021E+02 0.261731E+02
Solute virial sum components: -0.586092E-13 -0.109353E-13 -0.644316E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55448E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25649E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9200000 is -.298304E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.742268 -22.664230 -0.061079 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 56882
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.634 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 87)
The smallest, largest and mean solvent acceptance rates= 0.30945 0.34516 0.32673
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001956 A ; 0.08572 degrees
The total displacement of the solvent system= 105.182770 A
The average solvent displacement square= 101.499222 A**2
The average total solvent displacement= 9.164151 A SD= 4.185398 A
The minimum and maximum total solvent displacements= 1.325429 24.119148 A
Average translational correlation between successive solvent moves= -0.12777
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000975 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11083E-04 0.10976E-04 0.12367E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11185E-04 0.11969E-04 0.13811E-04
Number of crossing to neighboring cells in the current run:
0 120135 118929 118148 412 465 117817 499 446 115980
354 371 299 0 0 324 0 1 115440 346
321 327 1 1 297 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99462 0.97984 ( -56.99 56.14 deg)
Average solvent orientational correlation between start and end= -0.05131 +/- 0.58323 ( -2.94 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9439E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1725E+00 0.1600E+00 0.1765E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2694E+05 kcal/mol
The oldest position is 1689 configurations old for solvent 87 probability of getting stuck= 0.177E+00
N=9300000 E=-.1058208E+04 <E>= -1064.65 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.35 a=0.33 m= 17 MOV A
E0,E1= 0.000000E+00 -0.263805E+01 <E0>,<E1>= 0.0000000E+00-0.2567923E+01 <Us(12,6,1)>= 4.3760 -6.7019 -0.0268
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.64822 kcal/mol
Standard deviation = 15.16621 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.96 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3527 SD= 0.8008 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3386 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3393 kcal/mol
Solute-solvent energy contributions: 0.43760E+01 (1/r**12) -0.67019E+01 (1/r**6) -0.26785E-01 (1/r) kcal/mol
Pressure= 0.886458E+03 atm Virial sum= 0.694274E+02 kcal/mol/A Solute virial sum= -0.108177E-12 kcal/mol/A
Virial sum components= 0.207225E+02 0.217553E+02 0.269497E+02
Solute virial sum components: -0.105294E-13 0.102806E-13 -0.107928E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55481E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25679E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9300000 is -.299263E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.727345 -22.659595 -0.060374 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57501
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.634 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 61)
The smallest, largest and mean solvent acceptance rates= 0.30963 0.34453 0.32677
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001921 A ; 0.08443 degrees
The total displacement of the solvent system= 105.418098 A
The average solvent displacement square= 101.953903 A**2
The average total solvent displacement= 9.182053 A SD= 4.200454 A
The minimum and maximum total solvent displacements= 1.422278 23.973289 A
Average translational correlation between successive solvent moves= -0.12776
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000958 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10989E-04 0.10839E-04 0.12115E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11179E-04 0.11911E-04 0.13539E-04
Number of crossing to neighboring cells in the current run:
0 120587 119413 118521 412 465 118214 499 446 116297
357 371 300 0 0 328 0 1 115890 349
326 331 1 1 299 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98303 0.99257 ( -56.32 56.87 deg)
Average solvent orientational correlation between start and end= -0.03350 +/- 0.57884 ( -1.92 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8949E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1582E+00 0.1604E+00 0.1714E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2554E+05 kcal/mol
The oldest position is 2251 configurations old for solvent 61 probability of getting stuck= 0.265E-01
N=9400000 E=-.1057801E+04 <E>= -1064.66 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 51 MOV A
E0,E1= 0.000000E+00 -0.383131E+01 <E0>,<E1>= 0.0000000E+00-0.2577228E+01 <Us(12,6,1)>= 4.3633 -6.6949 -0.0259
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.65779 kcal/mol
Standard deviation = 15.15428 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 11.94 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3575 SD= 0.8003 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3435 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3443 kcal/mol
Solute-solvent energy contributions: 0.43633E+01 (1/r**12) -0.66949E+01 (1/r**6) -0.25857E-01 (1/r) kcal/mol
Pressure= 0.878961E+03 atm Virial sum= 0.704777E+02 kcal/mol/A Solute virial sum= 0.277141E-13 kcal/mol/A
Virial sum components= 0.213275E+02 0.219512E+02 0.271990E+02
Solute virial sum components: -0.476280E-14 0.147438E-13 0.177331E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55629E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25772E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9400000 is -.302416E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.670036 -22.635916 -0.058282 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58115
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 18 (for solvent 27)
The smallest, largest and mean solvent acceptance rates= 0.31031 0.34393 0.32683
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001908 A ; 0.08321 degrees
The total displacement of the solvent system= 106.091705 A
The average solvent displacement square= 103.261002 A**2
The average total solvent displacement= 9.268519 A SD= 4.165999 A
The minimum and maximum total solvent displacements= 1.629674 23.627348 A
Average translational correlation between successive solvent moves= -0.12776
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000952 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.11023E-04 0.10686E-04 0.12689E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11169E-04 0.11940E-04 0.13308E-04
Number of crossing to neighboring cells in the current run:
0 120962 119974 118788 412 465 118526 499 446 116588
358 373 303 0 0 334 0 1 116274 352
328 333 1 1 304 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99928 0.99826 ( -57.25 57.20 deg)
Average solvent orientational correlation between start and end= -0.02495 +/- 0.57637 ( -1.43 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8943E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1607E+00 0.1612E+00 0.1698E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2552E+05 kcal/mol
The oldest position is 1922 configurations old for solvent 27 probability of getting stuck= 0.841E-01
N=9500000 E=-.1072350E+04 <E>= -1064.77 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 78 MOV R
E0,E1= 0.000000E+00 -0.306492E+01 <E0>,<E1>= 0.0000000E+00-0.2579664E+01 <Us(12,6,1)>= 4.3582 -6.6921 -0.0246
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.77095 kcal/mol
Standard deviation = 15.18911 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.00 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3584 SD= 0.7983 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3444 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3452 kcal/mol
Solute-solvent energy contributions: 0.43582E+01 (1/r**12) -0.66921E+01 (1/r**6) -0.24583E-01 (1/r) kcal/mol
Pressure= 0.878457E+03 atm Virial sum= 0.705483E+02 kcal/mol/A Solute virial sum= 0.454212E-14 kcal/mol/A
Virial sum components= 0.214335E+02 0.222130E+02 0.269018E+02
Solute virial sum components: 0.202906E-13 0.447435E-15 -0.161959E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55674E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25797E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9500000 is -.303439E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.647278 -22.626257 -0.055411 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58696
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.633 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 86)
The smallest, largest and mean solvent acceptance rates= 0.30984 0.34293 0.32677
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001823 A ; 0.07945 degrees
The total displacement of the solvent system= 105.587837 A
The average solvent displacement square= 102.282494 A**2
The average total solvent displacement= 9.233197 A SD= 4.126811 A
The minimum and maximum total solvent displacements= 1.001592 22.961245 A
Average translational correlation between successive solvent moves= -0.12780
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000909 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10697E-04 0.10259E-04 0.12466E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11132E-04 0.11839E-04 0.12850E-04
Number of crossing to neighboring cells in the current run:
0 121369 120286 119126 412 465 118823 499 446 116785
358 373 309 0 0 341 0 1 116525 352
328 337 1 1 306 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96896 0.99838 ( -55.52 57.20 deg)
Average solvent orientational correlation between start and end= -0.00002 +/- 0.57112 ( -0.00 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9348E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1570E+00 0.1678E+00 0.1673E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2667E+05 kcal/mol
The oldest position is 1754 configurations old for solvent 68 probability of getting stuck= 0.123E+00
N=9600000 E=-.1054426E+04 <E>= -1064.94 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 104 MOV A
E0,E1= 0.000000E+00 -0.437588E+01 <E0>,<E1>= 0.0000000E+00-0.2585331E+01 <Us(12,6,1)>= 4.3414 -6.6775 -0.0241
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.93860 kcal/mol
Standard deviation = 15.23443 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3602 SD= 0.7956 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3461 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3469 kcal/mol
Solute-solvent energy contributions: 0.43414E+01 (1/r**12) -0.66775E+01 (1/r**6) -0.24093E-01 (1/r) kcal/mol
Pressure= 0.874231E+03 atm Virial sum= 0.711404E+02 kcal/mol/A Solute virial sum= 0.127935E-12 kcal/mol/A
Virial sum components= 0.215902E+02 0.222275E+02 0.273227E+02
Solute virial sum components: 0.390423E-13 0.412798E-13 0.476128E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55793E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25853E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9600000 is -.305987E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.571474 -22.577040 -0.054305 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 59264
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 13 (for solvent 60)
The smallest, largest and mean solvent acceptance rates= 0.31057 0.34236 0.32672
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001811 A ; 0.07913 degrees
The total displacement of the solvent system= 107.653389 A
The average solvent displacement square= 106.323418 A**2
The average total solvent displacement= 9.402760 A SD= 4.232202 A
The minimum and maximum total solvent displacements= 1.166994 24.365566 A
Average translational correlation between successive solvent moves= -0.12780
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000903 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10909E-04 0.11060E-04 0.13339E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11141E-04 0.11914E-04 0.12717E-04
Number of crossing to neighboring cells in the current run:
0 121607 120551 119392 412 465 119067 499 446 117060
358 373 311 0 0 345 0 1 116813 352
328 338 1 1 309 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95120 0.95100 ( -54.50 54.49 deg)
Average solvent orientational correlation between start and end= -0.05290 +/- 0.58386 ( -3.03 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9065E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1600E+00 0.1573E+00 0.1625E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2587E+05 kcal/mol
The oldest position is 1435 configurations old for solvent 49 probability of getting stuck= 0.349E+00
N=9700000 E=-.1045685E+04 <E>= -1065.00 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 68 MOV A
E0,E1= 0.000000E+00 -0.372669E+01 <E0>,<E1>= 0.0000000E+00-0.2592422E+01 <Us(12,6,1)>= 4.3353 -6.6756 -0.0241
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.00266 kcal/mol
Standard deviation = 15.22628 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3644 SD= 0.7946 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3502 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3510 kcal/mol
Solute-solvent energy contributions: 0.43353E+01 (1/r**12) -0.66756E+01 (1/r**6) -0.24121E-01 (1/r) kcal/mol
Pressure= 0.867733E+03 atm Virial sum= 0.720509E+02 kcal/mol/A Solute virial sum= -0.121726E-13 kcal/mol/A
Virial sum components= 0.219241E+02 0.225061E+02 0.276207E+02
Solute virial sum components: -0.390029E-15 0.184958E-13 -0.302784E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55941E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25924E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9700000 is -.308086E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.543940 -22.570427 -0.054369 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 59839
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.34
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 14 (for solvent 95)
The smallest, largest and mean solvent acceptance rates= 0.31107 0.34157 0.32677
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001844 A ; 0.08089 degrees
The total displacement of the solvent system= 107.741066 A
The average solvent displacement square= 106.496666 A**2
The average total solvent displacement= 9.448712 A SD= 4.149518 A
The minimum and maximum total solvent displacements= 0.624885 24.617819 A
Average translational correlation between successive solvent moves= -0.12781
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000919 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10768E-04 0.10870E-04 0.12511E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11133E-04 0.11866E-04 0.12303E-04
Number of crossing to neighboring cells in the current run:
0 121854 120833 119745 412 465 119406 500 447 117433
358 373 316 0 0 359 0 1 117139 352
329 339 1 1 310 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99317 0.89462 ( -56.90 51.26 deg)
Average solvent orientational correlation between start and end= 0.02258 +/- 0.57415 ( 1.29 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8913E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1569E+00 0.1624E+00 0.1614E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2543E+05 kcal/mol
The oldest position is 2048 configurations old for solvent 58 probability of getting stuck= 0.575E-01
N=9800000 E=-.1075624E+04 <E>= -1064.98 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 21 MOV R
E0,E1= 0.000000E+00 -0.295325E+01 <E0>,<E1>= 0.0000000E+00-0.2589075E+01 <Us(12,6,1)>= 4.3482 -6.6880 -0.0238
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1064.98124 kcal/mol
Standard deviation = 15.19833 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.01 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3636 SD= 0.7954 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3496 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3504 kcal/mol
Solute-solvent energy contributions: 0.43482E+01 (1/r**12) -0.66880E+01 (1/r**6) -0.23787E-01 (1/r) kcal/mol
Pressure= 0.861254E+03 atm Virial sum= 0.729586E+02 kcal/mol/A Solute virial sum= -0.161597E-12 kcal/mol/A
Virial sum components= 0.224155E+02 0.228019E+02 0.277412E+02
Solute virial sum components: -0.347337E-13 -0.685606E-13 -0.583022E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55848E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25891E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9800000 is -.306422E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.601978 -22.612581 -0.053617 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 60445
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 16 (for solvent 19)
The smallest, largest and mean solvent acceptance rates= 0.31174 0.34192 0.32684
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001841 A ; 0.08031 degrees
The total displacement of the solvent system= 107.481392 A
The average solvent displacement square= 105.983948 A**2
The average total solvent displacement= 9.433418 A SD= 4.122447 A
The minimum and maximum total solvent displacements= 0.482873 24.340958 A
Average translational correlation between successive solvent moves= -0.12780
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000918 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10527E-04 0.10101E-04 0.11503E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11104E-04 0.11856E-04 0.11879E-04
Number of crossing to neighboring cells in the current run:
0 122152 121181 120037 412 468 119695 504 448 117833
358 373 319 0 0 363 0 1 117589 352
329 344 1 1 316 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99048 0.95367 ( -56.75 54.64 deg)
Average solvent orientational correlation between start and end= -0.01566 +/- 0.55634 ( -0.90 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8863E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1570E+00 0.1688E+00 0.1544E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2529E+05 kcal/mol
The oldest position is 1200 configurations old for solvent 99 probability of getting stuck= 0.612E+00
N=9900000 E=-.1095031E+04 <E>= -1065.14 Emn= -1134.6 ( 543K) Emx= -1001.1 (2964K) Us= -2.36 a=0.33 m= 73 MOV A
E0,E1= 0.000000E+00 -0.329560E+01 <E0>,<E1>= 0.0000000E+00-0.2581013E+01 <Us(12,6,1)>= 4.3659 -6.7032 -0.0228
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.14312 kcal/mol
Standard deviation = 15.23120 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.06 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3601 SD= 0.7967 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3461 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3469 kcal/mol
Solute-solvent energy contributions: 0.43659E+01 (1/r**12) -0.67032E+01 (1/r**6) -0.22773E-01 (1/r) kcal/mol
Pressure= 0.861640E+03 atm Virial sum= 0.729045E+02 kcal/mol/A Solute virial sum= -0.125187E-12 kcal/mol/A
Virial sum components= 0.227623E+02 0.227535E+02 0.273887E+02
Solute virial sum components: -0.496611E-13 -0.368082E-13 -0.387176E-13
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55693E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25810E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 9900000 is -.303359E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.681730 -22.663992 -0.051332 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 61042
Number of full round-off error eliminations= 11
Number of geometry improvement trys= 11 failures= 0
Maximum solvent acceptance rate= 0.631 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 12 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.31311 0.34257 0.32679
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001751 A ; 0.07585 degrees
The total displacement of the solvent system= 106.720673 A
The average solvent displacement square= 104.489006 A**2
The average total solvent displacement= 9.358780 A SD= 4.111234 A
The minimum and maximum total solvent displacements= 0.745159 24.222788 A
Average translational correlation between successive solvent moves= -0.12782
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000873 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10279E-04 0.95999E-05 0.10701E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11067E-04 0.11719E-04 0.11558E-04
Number of crossing to neighboring cells in the current run:
0 122582 121667 120162 412 468 119828 504 448 118157
358 373 322 0 0 365 0 1 117812 352
329 346 1 1 316 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99785 0.99615 ( -57.17 57.08 deg)
Average solvent orientational correlation between start and end= -0.00430 +/- 0.59128 ( -0.25 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.8924E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1567E+00 0.1573E+00 0.1621E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2547E+05 kcal/mol
The oldest position is 1329 configurations old for solvent 107 probability of getting stuck= 0.472E+00
10000000 E=-.1069862E+04 <E>= -1065.33 Emn= -1134.6 ( 0M) Emx= -1001.1 ( 2M) Us= -2.35 a=0.33 m= 62 MOV R
E0,E1= 0.000000E+00 -0.711891E+00 <E0>,<E1>= 0.0000000E+00-0.2563978E+01 <Us(12,6,1)>= 4.3907 -6.7209 -0.0209
Accumulators are refreshed at Nmc= 10000000 Energy changes: total=-0.248E-01 solute-solvent= 0.472E-07 solvent-solvent=-0.249E-01
Configuration read from file NO_ti.31.crd with 108 solvent molecules
ENERGY RESULTS:
Total energy average= -1065.33051 kcal/mol
Standard deviation = 15.32004 Range= 133.460 kcal/mol
Constant volume excess heat capacity= 12.20 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66079E+01 kcal/mol
Solute-solvent energy= -2.3512 SD= 0.8033 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -2.3372 SD= 0.80 kcal/mol Correlation coefficient= 0.99980
Solute solvent energy with inscribed sphere cutoff reweighted average= -2.3378 kcal/mol
Solute-solvent energy contributions: 0.43907E+01 (1/r**12) -0.67209E+01 (1/r**6) -0.20934E-01 (1/r) kcal/mol
Pressure= 0.865036E+03 atm Virial sum= 0.724287E+02 kcal/mol/A Solute virial sum= -0.421669E-12 kcal/mol/A
Virial sum components= 0.228849E+02 0.225798E+02 0.269639E+02
Solute virial sum components: -0.138216E-12 -0.161929E-12 -0.121524E-12
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 -0.55394E-01
FREE-ENERGY RESULTS:
<E(st-sv)0>= 0.00000E+00 <E(st-st)0>= 0.00000E+00 <E(st-sv)1>=-0.25640E+01 <E(st-st)1>= 0.00000E+00 kcal/mol
The TI integrand for coupling parameter = 0.88730 exponents= 4.00 3.00 2.00 at Nmc= 10000000 is -.297744E+01
Individual cumulative contributions to the TI integrand:
st-sv,1/r^12 st-sv,1/r^6 st-sv,1/r st-st,1/r^12 st-st,1/r^6 st-st,1/r
Lambda=0.000 : 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 kcal/mol
Lambda=1.000 : 19.793449 -22.723707 -0.047186 0.000000 0.000000 0.000000 kcal/mol
Intramolecular energies of the free energy solutes:
Non bonded 1-4 Torsion Total
Lambda= 0.00 : 0.00000 0.00000 0.00000 0.00000
Lambda= 1.00 : 0.00000 0.00000 0.00000 0.00000
E(intra)1-E(intra)0= 0.000000E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 61622
Number of full round-off error eliminations= 12
Number of geometry improvement trys= 12 failures= 0
Maximum solvent acceptance rate= 0.630 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.187 Maximum of Pacc*|r|**2 at |r|= 0.319
Testing for solvents not moved in 21 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000183
Largest number of successive rejections= 15 (for solvent 55)
The smallest, largest and mean solvent acceptance rates= 0.31430 0.34281 0.32675
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.001744 A ; 0.07640 degrees
The total displacement of the solvent system= 107.604027 A
The average solvent displacement square= 106.225929 A**2
The average total solvent displacement= 9.471584 A SD= 4.063868 A
The minimum and maximum total solvent displacements= 1.029420 24.232941 A
Average translational correlation between successive solvent moves= -0.12788
The acceptance-rate * average displacement**2= 0.000001 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.000869 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10384E-04 0.98854E-05 0.10501E-04
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.11019E-04 0.11721E-04 0.11151E-04
Number of crossing to neighboring cells in the current run:
0 122945 122038 120315 412 468 119939 504 448 118426
358 374 322 0 0 365 0 1 118093 352
329 346 1 1 316 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99270 0.99185 ( -56.88 56.83 deg)
Average solvent orientational correlation between start and end= -0.01943 +/- 0.56858 ( -1.11 deg)
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.9168E+00
Solute, solvent mass= 15.0031 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1593E+00 0.1597E+00 0.1569E+00
Solute, solvent moments of inertia= 0.0000E+00 0.3377E+05 0.3377E+05 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.0000E+00 0.2616E+05 kcal/mol
The oldest position is 1675 configurations old for solvent 71 probability of getting stuck= 0.177E+00
Current number of blocks for error estimate calculation= 100
Energy Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 1.8105 block size= 100000 nup= 50 ndown= 50 nrun= 43 >>>
Energy 2*sd= 2.2235 block size= 200000 nup= 25 ndown= 25 nrun= 25 >>>
Energy 2*sd= 2.2519 block size= 400000 nup= 12 ndown= 13 nrun= 13 Uncorrelated
Energy 2*sd= 2.5523 block size= 800000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Energy 2*sd= 2.8750 block size= 1600000 nup= 3 ndown= 3 nrun= 5 ???
Energy 2*sd= 1.9960 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 13.8424 block size= 100000 nup= 50 ndown= 50 nrun= 38 >>>
Vir. sum 2*sd= 15.9782 block size= 200000 nup= 25 ndown= 25 nrun= 24 >>>
Vir. sum 2*sd= 16.8085 block size= 400000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
Vir. sum 2*sd= 19.0525 block size= 800000 nup= 6 ndown= 6 nrun= 9 Uncorrelated
Vir. sum 2*sd= 15.7447 block size= 1600000 nup= 3 ndown= 3 nrun= 2 ???
Vir. sum 2*sd= 21.4680 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
TI integ Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 0.5112 block size= 100000 nup= 50 ndown= 50 nrun= 37 >>>
TI integ 2*sd= 0.6322 block size= 200000 nup= 25 ndown= 25 nrun= 16 >>>
TI integ 2*sd= 0.7671 block size= 400000 nup= 12 ndown= 13 nrun= 13 Uncorrelated
TI integ 2*sd= 0.9063 block size= 800000 nup= 6 ndown= 6 nrun= 4 Uncorrelated
TI integ 2*sd= 0.9682 block size= 1600000 nup= 3 ndown= 3 nrun= 4 ???
TI integ 2*sd= 0.9115 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 10000000 : <U>= -0.1065331E+04 <Uslt>= -0.2351162E+01
Average from 1 to 10000000 : <Uslt(12,6,1)>= 0.4390672E+01 -0.6720900E+01 -0.2093405E-01
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Energy block averages: * Heat capacity: o
+ o * +
+ o +
+ +
+ o +
-0.1044E+04+ + 0.1367E+02
+ +
+ o +
+ o oo +
+ o o o o +
-0.1048E+04+ o * o oo + 0.1316E+02
+ * * +
+ * oo +
+ oo * o +
+ o o * * * +
-0.1053E+04+ o * + 0.1265E+02
+ * * o +
+ o ** o * +
+ * o +
+ o o * +
-0.1058E+04+ o o * o oo oo o + 0.1214E+02
+ * * o o oo oo o @o o+
+ * o * * oo oo o oo oo o +
+ o o * o * oo o oo ooo o o +
+ ** o o o * * * * *oo o ooooo o o +
-0.1063E+04+ * ooo o o * * * * o * + 0.1163E+02
+ o * * * * * * * +
+ o o o * +
+ o o o * * +
+ * * * * * * * +
-0.1067E+04+ ** * * + 0.1112E+02
+ * * +
+ * * * * * * +
+ * * +
+ * * * * +
-0.1072E+04+ ** * + 0.1061E+02
+ * * +
+ * * +
+ * * +
+o * * * * * +
-0.1077E+04+* * + 0.1009E+02
+ * +
+ +
+ * +
+ o +
-0.1081E+04+ * * * * * + 0.9582E+01
+ * +
+ +
+ *+
+ +
-0.1086E+04+ o * + 0.9071E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
TI integrand block avg: * TI integrand running avg: o
+ * +
+ +
+ +
+ +
0.3723E+01+ + 0.3723E+01
+ +
+ * +
+ +
+ +
0.2360E+01+ *+ 0.2360E+01
+ +
+ +
+ * +
+ * * +
0.9973E+00+ + 0.9973E+00
+ * * +
+ * * * +
+ * +
+ * * +
-0.3655E+00+ * + -0.3655E+00
+ * * ** +
+ * * * * +
+ * * +
+ * * * +
-0.1728E+01+ * * * + -0.1728E+01
+ * +
+ * * * * +
+ * * +
+ * ooo * * +
-0.3091E+01+* * * o *o o ** * o o o o o o oooooo+ -0.3091E+01
+ o o o o o o o o o * oooooooooo +
+ o o oooooooooooo ooooo +
+ o * * oo * * * * +
+ oo * o oo o * * ** * * * * * * * +
-0.4454E+01+ o *ooo o o *o@oooo * ** * + -0.4454E+01
+ @ o * +
+ *o * * +
+ * * * +
+ * * * +
-0.5816E+01+ * * * + -0.5816E+01
+ * * * +
+ * * +
+ * +
+ * * * +
-0.7179E+01+ + -0.7179E+01
+ +
+ * +
+ * +
+ +
-0.8542E+01+ * + -0.8542E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+03+ + 0.8750E+00
+ +
+ +
+ +
+ +
0.1600E+03+o + 0.7500E+00
+ +
+ +
+ +
+ +
0.1400E+03+ + 0.6250E+00
+ o +
+ +
+ +
+ +
0.1200E+03+ + 0.5000E+00
+ +
+ o +
+ +
+ o *****+
0.1000E+03+ * ***** + 0.3750E+00
+ ******* * +
+ oo * +
+ o ** +
+ o ** +
0.8000E+02+ o ** + 0.2500E+00
+ o *** +
+ **** +
+ oo ** +
+ o ** * +
0.6000E+02+ o *** ** + 0.1250E+00
+ o ** ****** +
+ * ** * o o +
+ o ** * o o o o o o +
+ o o ***o o oo o o o oo o +
0.4000E+02+ o o o ***** oo o o o + 0.0000E+00
+ o o **@ o o o ooo oo ooo+
+ ooo o o*@ o ooo ooooo o o o o +
+ o *@@* oo o oo o o o o o +
+ *@ o o oooo o o +
0.2000E+02+ ****** o + -0.1250E+00
+ ** +
+ *** +
+ ***** +
+ **** +
0.0000E+00+*** + -0.2500E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Checkpoint file is saved on file NO_ti.31.ckp at Nmc= 10000000
+++++ Run number is incremented to 32
+++++ Closing unit 11
+++++ UNFORMATTED file NO_ti.32.ckp as unit 11, Mode=NEW, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file NO_ti.32.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file NO_ti.32.crd in MMC ascii format at Nmc= 10000000 ( 108 solvent molecules 328 atoms)
Current coordinates are saved on file NO_ti.32.crd
Date: Tue May 25 14:34:41 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 4 minutes, 37 seconds
Checkpoint file was saved after running 0 days 0 hours and 4 minutes
===== STRONG WARNING: Checkpoint file saving interval is very short ( 0.7 minutes)
Checkpoint file was saved at every 5000000 MC step, requiring 0.7 minutes
The CHKP key can override the default saving frequency
MMC> Input line 67 : !Evaluate the quadrature from the data on the three checkpoint files
MMC> Input line 68 : TIQU REGL ALL 3 11 10
Integer number read: 3
The number of quadrature points= 3
Integer number read: 11
Integer number read: 10
rectype 41: 0 1 0 0 0
+++++ UNFORMATTED file NO_ti.11.ckp as unit 12, Mode=OLD, type=26 has been opened
+++++ Closing unit 12
Checkpoint file name: NO_ti.11.ckp Number of MC steps= 10000000 Coupling parameter= 0.11270
TI exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
+++++ UNFORMATTED file NO_ti.21.ckp as unit 12, Mode=OLD, type=26 has been opened
+++++ Closing unit 12
Checkpoint file name: NO_ti.21.ckp Number of MC steps= 10000000 Coupling parameter= 0.50000
TI exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
+++++ UNFORMATTED file NO_ti.31.ckp as unit 12, Mode=OLD, type=26 has been opened
+++++ Closing unit 12
Checkpoint file name: NO_ti.31.ckp Number of MC steps= 10000000 Coupling parameter= 0.88730
TI exponents= 4.00 (1/r**12) 3.00 (1/r**6) 2.00 (1/r)
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Free energy values will include both solute-solvent and solute-solute (if any) contributions
1 Nmc= 100000 Free energy= 0.25159E+01 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
2 Nmc= 200000 Free energy= 0.29522E+01 2SD= 3.41695 0.87270 kcal/mol (from sum of SD squares and from free energy)
3 Nmc= 300000 Free energy= 0.26186E+01 2SD= 5.42935 0.83604 kcal/mol (from sum of SD squares and from free energy)
4 Nmc= 400000 Free energy= 0.41116E+01 2SD= 6.65903 3.04394 kcal/mol (from sum of SD squares and from free energy)
5 Nmc= 500000 Free energy= 0.39750E+01 2SD= 5.16826 2.37359 kcal/mol (from sum of SD squares and from free energy)
6 Nmc= 600000 Free energy= 0.36435E+01 2SD= 4.27480 2.04833 kcal/mol (from sum of SD squares and from free energy)
7 Nmc= 700000 Free energy= 0.35885E+01 2SD= 3.75720 1.73464 kcal/mol (from sum of SD squares and from free energy)
8 Nmc= 800000 Free energy= 0.33179E+01 2SD= 3.37945 1.59679 kcal/mol (from sum of SD squares and from free energy)
9 Nmc= 900000 Free energy= 0.32852E+01 2SD= 3.06162 1.40975 kcal/mol (from sum of SD squares and from free energy)
10 Nmc= 1000000 Free energy= 0.33452E+01 2SD= 2.79480 1.26663 kcal/mol (from sum of SD squares and from free energy)
11 Nmc= 1100000 Free energy= 0.34736E+01 2SD= 2.63585 1.17411 kcal/mol (from sum of SD squares and from free energy)
12 Nmc= 1200000 Free energy= 0.35475E+01 2SD= 2.46545 1.08195 kcal/mol (from sum of SD squares and from free energy)
13 Nmc= 1300000 Free energy= 0.34033E+01 2SD= 2.34209 1.03616 kcal/mol (from sum of SD squares and from free energy)
14 Nmc= 1400000 Free energy= 0.33564E+01 2SD= 2.22732 0.96388 kcal/mol (from sum of SD squares and from free energy)
15 Nmc= 1500000 Free energy= 0.34082E+01 2SD= 2.07657 0.90329 kcal/mol (from sum of SD squares and from free energy)
16 Nmc= 1600000 Free energy= 0.33826E+01 2SD= 1.94324 0.84649 kcal/mol (from sum of SD squares and from free energy)
17 Nmc= 1700000 Free energy= 0.33769E+01 2SD= 1.84590 0.79522 kcal/mol (from sum of SD squares and from free energy)
18 Nmc= 1800000 Free energy= 0.31221E+01 2SD= 1.86327 0.90649 kcal/mol (from sum of SD squares and from free energy)
19 Nmc= 1900000 Free energy= 0.29319E+01 2SD= 1.81201 0.93808 kcal/mol (from sum of SD squares and from free energy)
20 Nmc= 2000000 Free energy= 0.27325E+01 2SD= 1.79715 0.97516 kcal/mol (from sum of SD squares and from free energy)
21 Nmc= 2100000 Free energy= 0.26836E+01 2SD= 1.73004 0.93272 kcal/mol (from sum of SD squares and from free energy)
22 Nmc= 2200000 Free energy= 0.27141E+01 2SD= 1.65182 0.89141 kcal/mol (from sum of SD squares and from free energy)
23 Nmc= 2300000 Free energy= 0.26238E+01 2SD= 1.63472 0.87071 kcal/mol (from sum of SD squares and from free energy)
24 Nmc= 2400000 Free energy= 0.25495E+01 2SD= 1.60521 0.84680 kcal/mol (from sum of SD squares and from free energy)
25 Nmc= 2500000 Free energy= 0.26104E+01 2SD= 1.56408 0.82131 kcal/mol (from sum of SD squares and from free energy)
26 Nmc= 2600000 Free energy= 0.25993E+01 2SD= 1.57635 0.78940 kcal/mol (from sum of SD squares and from free energy)
27 Nmc= 2700000 Free energy= 0.25493E+01 2SD= 1.53261 0.76614 kcal/mol (from sum of SD squares and from free energy)
28 Nmc= 2800000 Free energy= 0.25353E+01 2SD= 1.51908 0.73880 kcal/mol (from sum of SD squares and from free energy)
29 Nmc= 2900000 Free energy= 0.25996E+01 2SD= 1.48163 0.72438 kcal/mol (from sum of SD squares and from free energy)
30 Nmc= 3000000 Free energy= 0.26024E+01 2SD= 1.44077 0.69984 kcal/mol (from sum of SD squares and from free energy)
31 Nmc= 3100000 Free energy= 0.26461E+01 2SD= 1.40257 0.68252 kcal/mol (from sum of SD squares and from free energy)
32 Nmc= 3200000 Free energy= 0.26379E+01 2SD= 1.36656 0.66105 kcal/mol (from sum of SD squares and from free energy)
33 Nmc= 3300000 Free energy= 0.25775E+01 2SD= 1.34689 0.65198 kcal/mol (from sum of SD squares and from free energy)
34 Nmc= 3400000 Free energy= 0.25345E+01 2SD= 1.31624 0.63834 kcal/mol (from sum of SD squares and from free energy)
35 Nmc= 3500000 Free energy= 0.25476E+01 2SD= 1.30484 0.62038 kcal/mol (from sum of SD squares and from free energy)
36 Nmc= 3600000 Free energy= 0.25849E+01 2SD= 1.31074 0.60752 kcal/mol (from sum of SD squares and from free energy)
37 Nmc= 3700000 Free energy= 0.25511E+01 2SD= 1.29498 0.59474 kcal/mol (from sum of SD squares and from free energy)
38 Nmc= 3800000 Free energy= 0.26423E+01 2SD= 1.32166 0.60695 kcal/mol (from sum of SD squares and from free energy)
39 Nmc= 3900000 Free energy= 0.25929E+01 2SD= 1.29440 0.59940 kcal/mol (from sum of SD squares and from free energy)
40 Nmc= 4000000 Free energy= 0.25926E+01 2SD= 1.26242 0.58423 kcal/mol (from sum of SD squares and from free energy)
41 Nmc= 4100000 Free energy= 0.25738E+01 2SD= 1.24394 0.57105 kcal/mol (from sum of SD squares and from free energy)
42 Nmc= 4200000 Free energy= 0.25299E+01 2SD= 1.21950 0.56416 kcal/mol (from sum of SD squares and from free energy)
43 Nmc= 4300000 Free energy= 0.25995E+01 2SD= 1.21053 0.56821 kcal/mol (from sum of SD squares and from free energy)
44 Nmc= 4400000 Free energy= 0.26025E+01 2SD= 1.18351 0.55518 kcal/mol (from sum of SD squares and from free energy)
45 Nmc= 4500000 Free energy= 0.26233E+01 2SD= 1.15815 0.54430 kcal/mol (from sum of SD squares and from free energy)
46 Nmc= 4600000 Free energy= 0.26239E+01 2SD= 1.14274 0.53234 kcal/mol (from sum of SD squares and from free energy)
47 Nmc= 4700000 Free energy= 0.27364E+01 2SD= 1.20373 0.56743 kcal/mol (from sum of SD squares and from free energy)
48 Nmc= 4800000 Free energy= 0.27767E+01 2SD= 1.18194 0.56129 kcal/mol (from sum of SD squares and from free energy)
49 Nmc= 4900000 Free energy= 0.29158E+01 2SD= 1.21345 0.61612 kcal/mol (from sum of SD squares and from free energy)
50 Nmc= 5000000 Free energy= 0.29572E+01 2SD= 1.21052 0.60933 kcal/mol (from sum of SD squares and from free energy)
51 Nmc= 5100000 Free energy= 0.28988E+01 2SD= 1.19254 0.60858 kcal/mol (from sum of SD squares and from free energy)
52 Nmc= 5200000 Free energy= 0.28639E+01 2SD= 1.17778 0.60084 kcal/mol (from sum of SD squares and from free energy)
53 Nmc= 5300000 Free energy= 0.28336E+01 2SD= 1.15877 0.59249 kcal/mol (from sum of SD squares and from free energy)
54 Nmc= 5400000 Free energy= 0.27950E+01 2SD= 1.14254 0.58652 kcal/mol (from sum of SD squares and from free energy)
55 Nmc= 5500000 Free energy= 0.28048E+01 2SD= 1.13219 0.57610 kcal/mol (from sum of SD squares and from free energy)
56 Nmc= 5600000 Free energy= 0.28302E+01 2SD= 1.11366 0.56798 kcal/mol (from sum of SD squares and from free energy)
57 Nmc= 5700000 Free energy= 0.28495E+01 2SD= 1.10002 0.55927 kcal/mol (from sum of SD squares and from free energy)
58 Nmc= 5800000 Free energy= 0.29253E+01 2SD= 1.09347 0.57004 kcal/mol (from sum of SD squares and from free energy)
59 Nmc= 5900000 Free energy= 0.29563E+01 2SD= 1.07922 0.56373 kcal/mol (from sum of SD squares and from free energy)
60 Nmc= 6000000 Free energy= 0.30055E+01 2SD= 1.08481 0.56291 kcal/mol (from sum of SD squares and from free energy)
61 Nmc= 6100000 Free energy= 0.30757E+01 2SD= 1.11450 0.57114 kcal/mol (from sum of SD squares and from free energy)
62 Nmc= 6200000 Free energy= 0.30621E+01 2SD= 1.09937 0.56251 kcal/mol (from sum of SD squares and from free energy)
63 Nmc= 6300000 Free energy= 0.30498E+01 2SD= 1.09490 0.55405 kcal/mol (from sum of SD squares and from free energy)
64 Nmc= 6400000 Free energy= 0.30436E+01 2SD= 1.08965 0.54547 kcal/mol (from sum of SD squares and from free energy)
65 Nmc= 6500000 Free energy= 0.30607E+01 2SD= 1.09419 0.53810 kcal/mol (from sum of SD squares and from free energy)
66 Nmc= 6600000 Free energy= 0.30129E+01 2SD= 1.09036 0.53842 kcal/mol (from sum of SD squares and from free energy)
67 Nmc= 6700000 Free energy= 0.29681E+01 2SD= 1.08464 0.53786 kcal/mol (from sum of SD squares and from free energy)
68 Nmc= 6800000 Free energy= 0.29155E+01 2SD= 1.07852 0.54021 kcal/mol (from sum of SD squares and from free energy)
69 Nmc= 6900000 Free energy= 0.29309E+01 2SD= 1.06408 0.53321 kcal/mol (from sum of SD squares and from free energy)
70 Nmc= 7000000 Free energy= 0.29411E+01 2SD= 1.05612 0.52594 kcal/mol (from sum of SD squares and from free energy)
71 Nmc= 7100000 Free energy= 0.29694E+01 2SD= 1.05291 0.52155 kcal/mol (from sum of SD squares and from free energy)
72 Nmc= 7200000 Free energy= 0.30266E+01 2SD= 1.05767 0.52683 kcal/mol (from sum of SD squares and from free energy)
73 Nmc= 7300000 Free energy= 0.30073E+01 2SD= 1.04707 0.52100 kcal/mol (from sum of SD squares and from free energy)
74 Nmc= 7400000 Free energy= 0.30085E+01 2SD= 1.03651 0.51392 kcal/mol (from sum of SD squares and from free energy)
75 Nmc= 7500000 Free energy= 0.30048E+01 2SD= 1.02708 0.50707 kcal/mol (from sum of SD squares and from free energy)
76 Nmc= 7600000 Free energy= 0.29503E+01 2SD= 1.02078 0.51212 kcal/mol (from sum of SD squares and from free energy)
77 Nmc= 7700000 Free energy= 0.29308E+01 2SD= 1.00830 0.50692 kcal/mol (from sum of SD squares and from free energy)
78 Nmc= 7800000 Free energy= 0.29029E+01 2SD= 1.00054 0.50348 kcal/mol (from sum of SD squares and from free energy)
79 Nmc= 7900000 Free energy= 0.29156E+01 2SD= 0.99357 0.49772 kcal/mol (from sum of SD squares and from free energy)
80 Nmc= 8000000 Free energy= 0.29485E+01 2SD= 0.99746 0.49583 kcal/mol (from sum of SD squares and from free energy)
81 Nmc= 8100000 Free energy= 0.29511E+01 2SD= 0.98528 0.48970 kcal/mol (from sum of SD squares and from free energy)
82 Nmc= 8200000 Free energy= 0.29626E+01 2SD= 0.97539 0.48423 kcal/mol (from sum of SD squares and from free energy)
83 Nmc= 8300000 Free energy= 0.30235E+01 2SD= 0.97246 0.49360 kcal/mol (from sum of SD squares and from free energy)
84 Nmc= 8400000 Free energy= 0.30545E+01 2SD= 0.97034 0.49162 kcal/mol (from sum of SD squares and from free energy)
85 Nmc= 8500000 Free energy= 0.30654E+01 2SD= 0.96065 0.48628 kcal/mol (from sum of SD squares and from free energy)
86 Nmc= 8600000 Free energy= 0.30285E+01 2SD= 0.95300 0.48622 kcal/mol (from sum of SD squares and from free energy)
87 Nmc= 8700000 Free energy= 0.30362E+01 2SD= 0.94410 0.48085 kcal/mol (from sum of SD squares and from free energy)
88 Nmc= 8800000 Free energy= 0.30298E+01 2SD= 0.93389 0.47552 kcal/mol (from sum of SD squares and from free energy)
89 Nmc= 8900000 Free energy= 0.30289E+01 2SD= 0.92391 0.47015 kcal/mol (from sum of SD squares and from free energy)
90 Nmc= 9000000 Free energy= 0.30578E+01 2SD= 0.92053 0.46846 kcal/mol (from sum of SD squares and from free energy)
91 Nmc= 9100000 Free energy= 0.30647E+01 2SD= 0.91369 0.46349 kcal/mol (from sum of SD squares and from free energy)
92 Nmc= 9200000 Free energy= 0.30581E+01 2SD= 0.90730 0.45862 kcal/mol (from sum of SD squares and from free energy)
93 Nmc= 9300000 Free energy= 0.30407E+01 2SD= 0.90003 0.45499 kcal/mol (from sum of SD squares and from free energy)
94 Nmc= 9400000 Free energy= 0.30309E+01 2SD= 0.89762 0.45055 kcal/mol (from sum of SD squares and from free energy)
95 Nmc= 9500000 Free energy= 0.29855E+01 2SD= 0.89428 0.45494 kcal/mol (from sum of SD squares and from free energy)
96 Nmc= 9600000 Free energy= 0.29625E+01 2SD= 0.88725 0.45252 kcal/mol (from sum of SD squares and from free energy)
97 Nmc= 9700000 Free energy= 0.29564E+01 2SD= 0.88042 0.44800 kcal/mol (from sum of SD squares and from free energy)
98 Nmc= 9800000 Free energy= 0.29356E+01 2SD= 0.87410 0.44536 kcal/mol (from sum of SD squares and from free energy)
99 Nmc= 9900000 Free energy= 0.29266E+01 2SD= 0.86725 0.44121 kcal/mol (from sum of SD squares and from free energy)
100 Nmc= 10000000 Free energy= 0.29257E+01 2SD= 0.86273 0.43678 kcal/mol (from sum of SD squares and from free energy)
The free energy with all the data= 0.29257E+01 2SD= 0.8627 kcal/mol (from quadrature point errors)
TI integ Number of block averages saved= 100 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 0.4368 block size= 100000 nup= 50 ndown= 50 nrun= 44 >>>
TI integ 2*sd= 0.5213 block size= 200000 nup= 25 ndown= 25 nrun= 23 >>>
TI integ 2*sd= 0.5530 block size= 400000 nup= 12 ndown= 13 nrun= 16 Uncorrelated
TI integ 2*sd= 0.5475 block size= 800000 nup= 6 ndown= 6 nrun= 6 Uncorrelated
TI integ 2*sd= 0.5497 block size= 1600000 nup= 3 ndown= 3 nrun= 4 ???
TI integ 2*sd= 0.4957 block size= 3200000 nup= 1 ndown= 2 nrun= 2 ???
The final contributions to the free energy=
0.94929E+01 +/- 0.13E+01 0.25107E+01 +/- 0.62E+00 -0.29774E+01 +/- 0.51E+00
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Free energy block and cumulative averages (kcal/mol)
+ * +
+ +
+ +
+ +
0.8697E+01+ + 0.8697E+01
+ * +
+ +
+ +
+ * * +
0.7576E+01+ + 0.7576E+01
+ +
+ * * +
+ * +
+ +
0.6455E+01+ + 0.6455E+01
+ +
+ * +
+ * +
+ * * +
0.5333E+01+ * * + 0.5333E+01
+ +
+ * * +
+ * * * +
+ +
0.4212E+01+ * * * + 0.4212E+01
+ o * * * +
+ o * * * * * * * * +
+ oo o * * * +
+ * * o oo ooooo * * * +
0.3091E+01+ * o *o * * + 0.3091E+01
+ * * * o o o o o o o o*o ooooooooo+
+ * ooo *o * *oo oooooo * * *+
+* o o o o o o o o o*oooooo * * +
+ * * ** * +
0.1970E+01+ * * * * + 0.1970E+01
+ * * +
+ * * * +
+ * * * * +
+ * * ** +
0.8492E+00+ * + 0.8492E+00
+ ** * * * * * * +
+ +
+ +
+ * * +
-0.2719E+00+ * * + -0.2719E+00
+ * +
+ * +
+ +
+ * * +
-0.1393E+01+ * * + -0.1393E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+07 0.210E+07 0.310E+07 0.410E+07 0.510E+07 0.610E+07 0.710E+07 0.810E+07 0.910E+07 0.101E+08
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
Free energy block and cumulative averages (kcal/mol)
x * o
1 0.100000E+06 0.251585E+01 0.251585E+01
2 0.200000E+06 0.338855E+01 0.295220E+01
3 0.300000E+06 0.195146E+01 0.261862E+01
4 0.400000E+06 0.859058E+01 0.411161E+01
5 0.500000E+06 0.342878E+01 0.397504E+01
6 0.600000E+06 0.198577E+01 0.364350E+01
7 0.700000E+06 0.325858E+01 0.358851E+01
8 0.800000E+06 0.142329E+01 0.331786E+01
9 0.900000E+06 0.302395E+01 0.328520E+01
10 0.100000E+07 0.388559E+01 0.334524E+01
11 0.110000E+07 0.475699E+01 0.347358E+01
12 0.120000E+07 0.436021E+01 0.354747E+01
13 0.130000E+07 0.167354E+01 0.340332E+01
14 0.140000E+07 0.274602E+01 0.335637E+01
15 0.150000E+07 0.413321E+01 0.340816E+01
16 0.160000E+07 0.299945E+01 0.338261E+01
17 0.170000E+07 0.328527E+01 0.337689E+01
18 0.180000E+07 -0.120879E+01 0.312213E+01
19 0.190000E+07 -0.492438E+00 0.293189E+01
20 0.200000E+07 -0.105490E+01 0.273255E+01
21 0.210000E+07 0.170393E+01 0.268357E+01
22 0.220000E+07 0.335584E+01 0.271412E+01
23 0.230000E+07 0.637315E+00 0.262383E+01
24 0.240000E+07 0.839303E+00 0.254947E+01
25 0.250000E+07 0.407262E+01 0.261040E+01
26 0.260000E+07 0.232138E+01 0.259928E+01
27 0.270000E+07 0.125083E+01 0.254934E+01
28 0.280000E+07 0.215737E+01 0.253534E+01
29 0.290000E+07 0.440024E+01 0.259965E+01
30 0.300000E+07 0.268208E+01 0.260240E+01
31 0.310000E+07 0.395825E+01 0.264613E+01
32 0.320000E+07 0.238313E+01 0.263791E+01
33 0.330000E+07 0.645682E+00 0.257754E+01
34 0.340000E+07 0.111530E+01 0.253454E+01
35 0.350000E+07 0.299016E+01 0.254755E+01
36 0.360000E+07 0.389377E+01 0.258495E+01
37 0.370000E+07 0.133273E+01 0.255110E+01
38 0.380000E+07 0.601800E+01 0.264234E+01
39 0.390000E+07 0.713382E+00 0.259288E+01
40 0.400000E+07 0.258363E+01 0.259265E+01
41 0.410000E+07 0.181802E+01 0.257375E+01
42 0.420000E+07 0.729932E+00 0.252985E+01
43 0.430000E+07 0.552388E+01 0.259948E+01
44 0.440000E+07 0.273193E+01 0.260249E+01
45 0.450000E+07 0.353902E+01 0.262330E+01
46 0.460000E+07 0.265019E+01 0.262389E+01
47 0.470000E+07 0.791317E+01 0.273643E+01
48 0.480000E+07 0.466922E+01 0.277669E+01
49 0.490000E+07 0.959355E+01 0.291581E+01
50 0.500000E+07 0.498578E+01 0.295721E+01
51 0.510000E+07 -0.224166E-01 0.289879E+01
52 0.520000E+07 0.108256E+01 0.286386E+01
53 0.530000E+07 0.126033E+01 0.283360E+01
54 0.540000E+07 0.748741E+00 0.279500E+01
55 0.550000E+07 0.333610E+01 0.280483E+01
56 0.560000E+07 0.422535E+01 0.283020E+01
57 0.570000E+07 0.393158E+01 0.284952E+01
58 0.580000E+07 0.724334E+01 0.292528E+01
59 0.590000E+07 0.475688E+01 0.295632E+01
60 0.600000E+07 0.590717E+01 0.300550E+01
61 0.610000E+07 0.728825E+01 0.307571E+01
62 0.620000E+07 0.223233E+01 0.306211E+01
63 0.630000E+07 0.228913E+01 0.304984E+01
64 0.640000E+07 0.265011E+01 0.304359E+01
65 0.650000E+07 0.415516E+01 0.306070E+01
66 0.660000E+07 -0.911850E-01 0.301294E+01
67 0.670000E+07 0.699496E-02 0.296808E+01
68 0.680000E+07 -0.604109E+00 0.291554E+01
69 0.690000E+07 0.397670E+01 0.293092E+01
70 0.700000E+07 0.364682E+01 0.294115E+01
71 0.710000E+07 0.494941E+01 0.296943E+01
72 0.720000E+07 0.708825E+01 0.302664E+01
73 0.730000E+07 0.161585E+01 0.300731E+01
74 0.740000E+07 0.309619E+01 0.300852E+01
75 0.750000E+07 0.273273E+01 0.300484E+01
76 0.760000E+07 -0.114163E+01 0.295028E+01
77 0.770000E+07 0.144968E+01 0.293079E+01
78 0.780000E+07 0.755483E+00 0.290290E+01
79 0.790000E+07 0.390839E+01 0.291563E+01
80 0.800000E+07 0.554311E+01 0.294847E+01
81 0.810000E+07 0.316477E+01 0.295114E+01
82 0.820000E+07 0.389397E+01 0.296264E+01
83 0.830000E+07 0.801330E+01 0.302349E+01
84 0.840000E+07 0.562719E+01 0.305449E+01
85 0.850000E+07 0.397885E+01 0.306536E+01
86 0.860000E+07 -0.105896E+00 0.302849E+01
87 0.870000E+07 0.369608E+01 0.303616E+01
88 0.880000E+07 0.247479E+01 0.302978E+01
89 0.890000E+07 0.295494E+01 0.302894E+01
90 0.900000E+07 0.562407E+01 0.305778E+01
91 0.910000E+07 0.368630E+01 0.306468E+01
92 0.920000E+07 0.245782E+01 0.305809E+01
93 0.930000E+07 0.144025E+01 0.304069E+01
94 0.940000E+07 0.212015E+01 0.303090E+01
95 0.950000E+07 -0.128422E+01 0.298548E+01
96 0.960000E+07 0.776998E+00 0.296247E+01
97 0.970000E+07 0.237784E+01 0.295644E+01
98 0.980000E+07 0.911979E+00 0.293558E+01
99 0.990000E+07 0.204146E+01 0.292655E+01
100 0.100000E+08 0.284407E+01 0.292573E+01
Excess Helmholtz free energy of solvation of NO in water
Calculated by three-point Gaussian quadrature
fitting polynomial
+0 +
+ +
+ 0 +
+ 0 +
0.1015E+02+ 0 + 0.1015E+02
+ 0 +
+ 0 +
+ 0 +
+ 0 +
0.8336E+01+ 0 + 0.8336E+01
+ 0 +
+ +
+ 0 +
+ 0 +
0.6525E+01+ 0 + 0.6525E+01
+ 0 +
+ 0 +
+ 0 +
+ 0 +
0.4714E+01+ 0 + 0.4714E+01
+ 0 +
+ 0 0 +
+ 0 +
+ 0 +
0.2903E+01+ 0 + 0.2903E+01
+ 0 +
+ 0 +
+ 0 +
+ 0 +
0.1092E+01+ 0 0 + 0.1092E+01
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.7183E+00+ 0 0 + -0.7183E+00
+ 0 +
+ 0 +
+ 0 0 +
+ 0 +
-0.2529E+01+ 0 0 + -0.2529E+01
+ 0 +
+ 0 0 +
+ 0 +
+ 0 0 +
-0.4340E+01+ 0+ -0.4340E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E-01 0.109E+00 0.208E+00 0.307E+00 0.406E+00 0.505E+00 0.604E+00 0.703E+00 0.802E+00 0.901E+00 0.100E+01
Plot 1
CPL: [ 0.01, 0.19] W: 0.1160E+02 0.1118E+02 0.1076E+02 0.1035E+02 0.9949E+01 0.9547E+01 0.9149E+01 0.8756E+01 0.8366E+01 0.7980E+01
CPL: [ 0.21, 0.39] W: 0.7598E+01 0.7221E+01 0.6847E+01 0.6477E+01 0.6111E+01 0.5749E+01 0.5392E+01 0.5038E+01 0.4688E+01 0.4342E+01
CPL: [ 0.41, 0.59] W: 0.4000E+01 0.3662E+01 0.3328E+01 0.2998E+01 0.2672E+01 0.2350E+01 0.2032E+01 0.1718E+01 0.1408E+01 0.1102E+01
CPL: [ 0.61, 0.79] W: 0.8001E+00 0.5020E+00 0.2079E+00-0.8223E-01-0.3684E+00-0.6505E+00-0.9287E+00-0.1203E+01-0.1473E+01-0.1739E+01
CPL: [ 0.81, 0.99] W:-0.2001E+01-0.2260E+01-0.2514E+01-0.2764E+01-0.3010E+01-0.3253E+01-0.3491E+01-0.3725E+01-0.3956E+01-0.4182E+01
p( 0.00)= 11.80540 p( 1.00)= -4.29383
The quadrature coefficients=
0.27778 0.44444 0.27778
The coefficients of the polynomial=
0.11805E+02-0.21080E+02 0.49803E+01
MMC> Input line 70 : STOP SLFT
Default key set: BASC
+++++ Closing and deleting unit 11 (file was empty)
File NO_ti.31.ckp is already present
+++++ UNFORMATTED file NO_ti.31_2.ckp as unit 11, Mode=NEW, type= 1 has been opened
Basic self test passed (is= 63 Nmc= 10000000) Edev= 0.000E+00
Basic self test passed (is= 1 Nmc= 10000000) Edev= 0.000E+00
+++++ Closing and deleting unit 11
Date: Tue May 25 14:34:42 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 4 minutes, 37 seconds
Checkpoint file was saved after running 0 days 0 hours and 4 minutes
===== STRONG WARNING: Checkpoint file saving interval is very short ( 0.7 minutes)
Checkpoint file was saved at every 5000000 MC step, requiring 0.7 minutes
The CHKP key can override the default saving frequency
+++++ Closing unit 10
----- at least 67 WARNING messages were issued
>>>>> at least 1 OVERRIDE messages were issued
===== at least 9 STRONG WARNING messages were issued
Normal termination at nMC= 10000000