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 14:29:42 2021
Unix hostname: lh06c06
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.2. Ethanol in ethanol (neat liquid).
MMC> Input line 2 :
MMC> Input line 3 : !This input runs a MC simulation in liquid ethanol. One ethanol molecule
MMC> Input line 4 : !is considered the 'solute'
MMC> Input line 5 :
MMC> Input line 6 : FILE etnl
MMC> Input line 7 : PRNT ECHO ! Echo formatted input
MMC> Input line 8 : TITL Ethanol
MMC> Input line 9 : HRDW SCLR ! Scalar machine
MMC> Input line 10 : SVVC SPCC 10.0 ! Solvent-solvent cutoff
Real number read: 10.000000
Real default set to 0.000000
Real default set to 0.000000
MMC> Input line 11 : SUVC SPGC 10.0 ! Solute-solvent cutoff
Real number read: 10.000000
MMC> Input line 12 : PBCN RECT 26.0
Real number read: 26.000000
Real default set to 26.000000
Real default set to 26.000000
MMC> Input line 13 : ! Unit cell is a cube with 26 Å egdes
MMC> Input line 14 : NSLV 181 ! One solute and 181 solvents
Integer number read: 181
Integer default set to 0
MMC> Input line 15 : TEMP 298.0 ! Simulation temperature: 298 K
Real number read: 298.000000
MMC> Input line 16 : MOVE SHCY
MMC> Input line 17 : ! Molecules are selected by the shuffled cyclic scheme
MMC> Input line 18 : STEP 0.50 30.0 0.50 30.0 40
Real number read: 0.500000
Real number read: 30.000000
Real number read: 0.500000
Real number read: 30.000000
Integer number read: 40
MMC> Input line 19 : ! Solute and solvent stepsize params
MMC> Input line 20 : SUPT AM94 ! AMBER solute
Default key set: CLMG
MMC> Input line 21 : SVPT GENL AM94 ! General solvent, AMBER library
MMC> Input line 22 : SAMP METC ! Metroplis sampling
MMC> Input line 23 : SLVA 9 ! Read 9 solvent atoms
Integer number read: 9
Integer default set to 1
Integer default set to 0
rectype 15 : 18 3.10802 0.65319 -8.52624 -0.19800
rectype 15 : 22 2.81482 -0.34872 -8.76100 0.06600
rectype 15 : 22 2.51739 1.01532 -7.71081 0.06600
rectype 15 : 22 2.95613 1.27834 -9.38123 0.06600
rectype 15 : 18 4.59654 0.67420 -8.13196 0.13100
rectype 15 : 22 4.74842 0.04904 -7.27697 0.06600
rectype 15 : 22 5.18716 0.31206 -8.94739 0.06600
rectype 15 : 36 4.98839 2.01319 -7.81821 -0.56600
rectype 15 : 23 5.98234 2.02629 -7.54841 0.30300
MMC> Input line 33 : SLTA SMPL MMC READ 9 !read 9 solute atoms
Integer number read: 9
Integer default set to 0
Integer default set to 0
Integer default set to 9
MMC> Input line 43 : DSTC NONE ! No distribution function calc.
MMC> Input line 44 : CNFG READ ASCI NOFX
Integer default set to 0
+++++ FORMATTED file etnl.crd as unit 10, Mode=OLD, type= 2 has been opened
Random seed set to 19312.*2^48 + 54166.*2^32 + 27102.*2^16 + 53187. Scrambler seed= 2479
Configuration read from file etnl.crd with 181 solvent molecules
MMC> Input line 45 : ! Read initial coordinates in ASCII from etnl.crd
MMC> Input line 46 : RUNS 1000000 10000 500000 100000 10000
Integer number read: 1000000
Integer number read: 10000
Integer number read: 500000
Integer number read: 100000
Integer number read: 10000
+++++ UNFORMATTED file etnl.ckp as unit 11, Mode=OLD, type= 1 has been opened
----- WARNING: the center of the whole solute is 59% away from the cell center in the Z direction
Consider recentering the system with TEST PBCT followed by WCNF
Maximum difference between solute coordinates on file etnl.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 25 was reset into the cell (COM= -5.71182 12.67647 8.36189)
----- WARNING: Solvent 37 was reset into the cell (COM= -12.85173 6.53148 7.62006)
----- WARNING: Solvent 43 was reset into the cell (COM= 12.28723 10.22059 -2.92617)
----- WARNING: Solvent 74 was reset into the cell (COM= -12.36222 8.24372 -7.89198)
----- WARNING: Solvent 91 was reset into the cell (COM= 3.30648 11.90078 12.71543)
----- WARNING: Solvent 92 was reset into the cell (COM= 1.87674 -12.96487 -1.00271)
----- WARNING: Solvent 94 was reset into the cell (COM= -11.09572 3.87259 -12.58401)
----- WARNING: Solvent 99 was reset into the cell (COM= -4.38507 12.65968 12.67368)
----- WARNING: Solvent 118 was reset into the cell (COM= 8.09800 -12.17091 11.76193)
----- WARNING: Solvent 136 was reset into the cell (COM= -12.08796 -7.39226 -12.81203)
----- WARNING: Solvent 141 was reset into the cell (COM= 9.02262 -12.57186 0.85129)
----- WARNING: Solvent 149 was reset into the cell (COM= 12.00855 -11.37767 12.06183)
----- WARNING: Solvent 150 was reset into the cell (COM= -7.29932 -9.75381 12.52409)
----- WARNING: Solvent 157 was reset into the cell (COM= -12.12723 8.31569 12.55831)
----- WARNING: Solvent 160 was reset into the cell (COM= 4.82777 -9.16241 -11.95945)
----- WARNING: Solvent 175 was reset into the cell (COM= -7.36249 2.76849 -12.53748)
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: Ethanol
TITL:
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=etnl.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 1000000
Result summary printed at every 10000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 10000 steps
Full results printed and bulk distributions saved at every 500000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=19312.*2^48 + 54166.*2^32 + 27102.*2^16 + 53187. Scrambler seed= 2479
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 scalar routines
SUPT: There are 9 solute atoms using the potential library Kollman et al. library (AMBER94)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: general 1-6-12 type, parameters obtained from Kollman et al. library (AMBER94)
SUVC: Solute-solvent interactions use a 10.0000 A spherical cutoff
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
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= 12.00 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 etnl.crd is formatted - unit number= 10
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 40-th step
STEP: Solute shift size= 0.5000 A Solute rotation angle= 30.0000 degrees
STEP: Solvent shift size= 0.5000 A Solvent rotation angle= 30.0000 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: shuffled-cyclic
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
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= 26.00000 A
Unit cell edge in the y direction= 26.00000 A
Unit cell edge in the z direction= 26.00000 A
Radius of the cells inscribed sphere= 13.00000 A
Radius of the cells circumscribed sphere= 22.51666 A
The volume of the simulation cell= 17576.00000 A**3
Density= 0.792175 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 9 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 4
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 C AM94 CT >C< 3.108 0.653 -8.526 -0.198 0.109 3.400 1 1 SLTECT 1.700
2 H AM94 HC 2.815 -0.349 -8.761 0.066 0.016 2.650 1 1 SLTEHC 1.090
3 H AM94 HC 2.517 1.015 -7.711 0.066 0.016 2.650 1 1 SLTEHC 1.090
4 H AM94 HC 2.956 1.278 -9.381 0.066 0.016 2.650 1 1 SLTEHC 1.090
5 C AM94 CT >C< GM 4.597 0.674 -8.132 0.131 0.109 3.400 1 1 SLTECT 1.700
6 H AM94 HC 4.748 0.049 -7.277 0.066 0.016 2.650 1 1 SLTEHC 1.090
7 H AM94 HC 5.187 0.312 -8.947 0.066 0.016 2.650 1 1 SLTEHC 1.090
8 O AM94 OH -OH 4.988 2.013 -7.818 -0.566 0.210 3.066 1 1 SLTEOH 1.520
9 H AM94 pHO -OH 5.982 2.026 -7.548 0.303 0.000 0.000 1 1 SLTEHO 1.090
Center of mass: 4.27074 1.14002 -8.14404 Mass= 46.06952 a.m.u.
Dipole moment components: 0.1788 -0.4143 -0.0163 absolute value= 0.4515 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 - 9 0.00000 2.15
Number of rings in the solute molecule= 0
Number of C - H bonds= 5
Number of C - C bonds= 1
Number of O - H bonds= 1
Number of O - C bonds= 1
Total number of bonds= 8
The number of H atoms in the solute= 6
The number of C atoms in the solute= 2
The number of O atoms in the solute= 1
NSLV: Number of solvents= 181 Number of atoms= 1638
SLVA: Solvent: number of atoms= 9
SLVA: at PF type x y z charge epsilon sigma
1 C CT 18 C 3.108016 0.653187 -8.526237 -0.198000 0.10940 3.39967 SOLV CT
2 H HC 22 2.814817 -0.348721 -8.761003 0.066000 0.01570 2.64953 SOLV HC
3 H HC 22 2.517394 1.015322 -7.710808 0.066000 0.01570 2.64953 SOLV HC
4 H HC 22 2.956134 1.278341 -9.381230 0.066000 0.01570 2.64953 SOLV HC
5 C CT 18 4.596542 0.674197 -8.131964 0.131000 0.10940 3.39967 SOLV CT
6 H HC 22 4.748424 0.049042 -7.276970 0.066000 0.01570 2.64953 SOLV HC
7 H HC 22 5.187164 0.312062 -8.947392 0.066000 0.01570 2.64953 SOLV HC
8 O OH 36 4.988388 2.013194 -7.818209 -0.566000 0.21040 3.06647 SOLV OH
9 H HO 23 5.982338 2.026292 -7.548412 0.303000 0.00000 0.00000 SOLV HO
Center of mass: 4.27074 1.14002 -8.14404 Mass= 46.06952 a.m.u.
Dipole moment components: 0.1788 -0.4143 -0.0163 absolute value= 0.4515 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 2.172 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.11648978E+04 -.93224730E+01 -.11527272E+04 0.00000000E+00 -.28480687E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.52783478E+01 -.81264166E+01 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.21618687E+04 -.15847423E+02 -.21460212E+04
Solute-solvent energy terms: 0.76266E+01 (1/r**12) -0.16122E+02 (1/r**6) -0.82739E+00 (1/r) Solvent energy/molec= -6.369 kcal/mol
Full self test passed (is= 182 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= 10000 E=-.1258648E+04 <E>= -1229.54 Emn= -1263.0 ( 9K) Emx= -1164.6 ( 0K) Us= -10.01 a=0.30 m= 0 MOV R
<Uslt(12,6,1)>= 10.27003 -18.15166 -2.12901 kcal/mol
N= 20000 E=-.1256171E+04 <E>= -1242.86 Emn= -1271.5 ( 16K) Emx= -1164.6 ( 0K) Us= -11.22 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.81270 -18.02217 -3.01119 kcal/mol
N= 30000 E=-.1272020E+04 <E>= -1248.48 Emn= -1284.6 ( 23K) Emx= -1164.6 ( 0K) Us= -11.48 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.55543 -18.00461 -3.03111 kcal/mol
N= 40000 E=-.1263766E+04 <E>= -1251.91 Emn= -1284.6 ( 23K) Emx= -1164.6 ( 0K) Us= -11.61 a=0.32 m= 0 MOV A
<Uslt(12,6,1)>= 9.64697 -18.04269 -3.21192 kcal/mol
N= 50000 E=-.1258973E+04 <E>= -1256.55 Emn= -1290.5 ( 47K) Emx= -1164.6 ( 0K) Us= -11.93 a=0.30 m= 0 MOV R
<Uslt(12,6,1)>= 10.13502 -18.38934 -3.67619 kcal/mol
N= 60000 E=-.1303083E+04 <E>= -1261.22 Emn= -1304.8 ( 59K) Emx= -1164.6 ( 0K) Us= -12.20 a=0.29 m= 0 MOV A
<Uslt(12,6,1)>= 10.63022 -18.77655 -4.05069 kcal/mol
N= 70000 E=-.1310996E+04 <E>= -1268.54 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.38 a=0.30 m= 0 MOV A
<Uslt(12,6,1)>= 10.72232 -18.88030 -4.21838 kcal/mol
N= 80000 E=-.1293882E+04 <E>= -1272.01 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.74 a=0.29 m= 0 MOV R
<Uslt(12,6,1)>= 10.94394 -19.08514 -4.59594 kcal/mol
N= 90000 E=-.1303336E+04 <E>= -1274.56 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.97 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.89561 -19.01739 -4.84751 kcal/mol
N= 100000 E=-.1281530E+04 <E>= -1275.47 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -13.13 a=0.29 m= 0 MOV R
<Uslt(12,6,1)>= 10.46397 -18.60760 -4.98401 kcal/mol
N= 110000 E=-.1289157E+04 <E>= -1276.43 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.94 a=0.30 m= 0 MOV R
<Uslt(12,6,1)>= 10.25868 -18.33833 -4.85609 kcal/mol
N= 120000 E=-.1260335E+04 <E>= -1276.64 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.89 a=0.29 m= 0 MOV A
<Uslt(12,6,1)>= 10.44029 -18.43983 -4.89071 kcal/mol
N= 130000 E=-.1283095E+04 <E>= -1276.45 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.91 a=0.29 m= 0 MOV R
<Uslt(12,6,1)>= 10.63054 -18.57267 -4.96625 kcal/mol
N= 140000 E=-.1276050E+04 <E>= -1277.90 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.89 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.71913 -18.58018 -5.02786 kcal/mol
N= 150000 E=-.1280794E+04 <E>= -1278.51 Emn= -1324.5 ( 62K) Emx= -1164.6 ( 0K) Us= -12.90 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.73457 -18.54968 -5.08595 kcal/mol
N= 160000 E=-.1292231E+04 <E>= -1279.95 Emn= -1325.0 ( 159K) Emx= -1164.6 ( 0K) Us= -12.90 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.63313 -18.38408 -5.15173 kcal/mol
N= 170000 E=-.1293196E+04 <E>= -1280.34 Emn= -1325.0 ( 159K) Emx= -1164.6 ( 0K) Us= -12.88 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.63313 -18.29252 -5.22275 kcal/mol
N= 180000 E=-.1301997E+04 <E>= -1281.16 Emn= -1325.0 ( 159K) Emx= -1164.6 ( 0K) Us= -12.88 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.63739 -18.20339 -5.31743 kcal/mol
N= 190000 E=-.1293466E+04 <E>= -1281.76 Emn= -1325.0 ( 159K) Emx= -1164.6 ( 0K) Us= -12.95 a=0.28 m= 0 MOV R
<Uslt(12,6,1)>= 10.61293 -18.18955 -5.37341 kcal/mol
N= 200000 E=-.1295359E+04 <E>= -1282.63 Emn= -1325.0 ( 159K) Emx= -1164.6 ( 0K) Us= -12.93 a=0.29 m= 0 MOV R
<Uslt(12,6,1)>= 10.50177 -18.08716 -5.33999 kcal/mol
N= 210000 E=-.1298104E+04 <E>= -1283.02 Emn= -1325.0 ( 159K) Emx= -1164.6 ( 0K) Us= -12.91 a=0.29 m= 0 MOV A
<Uslt(12,6,1)>= 10.40672 -17.99786 -5.32251 kcal/mol
N= 220000 E=-.1321926E+04 <E>= -1283.88 Emn= -1329.2 ( 219K) Emx= -1164.6 ( 0K) Us= -12.91 a=0.29 m= 0 MOV A
<Uslt(12,6,1)>= 10.22965 -17.85291 -5.28756 kcal/mol
N= 230000 E=-.1310006E+04 <E>= -1284.62 Emn= -1331.5 ( 220K) Emx= -1164.6 ( 0K) Us= -12.90 a=0.30 m= 0 MOV A
<Uslt(12,6,1)>= 10.06601 -17.73299 -5.23681 kcal/mol
N= 240000 E=-.1307817E+04 <E>= -1285.62 Emn= -1331.5 ( 220K) Emx= -1164.6 ( 0K) Us= -12.98 a=0.30 m= 0 MOV R
<Uslt(12,6,1)>= 9.95852 -17.67184 -5.26553 kcal/mol
N= 250000 E=-.1316803E+04 <E>= -1287.09 Emn= -1346.4 ( 242K) Emx= -1164.6 ( 0K) Us= -13.05 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.86493 -17.62401 -5.29537 kcal/mol
N= 260000 E=-.1306012E+04 <E>= -1287.99 Emn= -1346.4 ( 242K) Emx= -1164.6 ( 0K) Us= -13.12 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.84625 -17.63456 -5.32986 kcal/mol
N= 270000 E=-.1315051E+04 <E>= -1288.94 Emn= -1346.4 ( 242K) Emx= -1164.6 ( 0K) Us= -13.17 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 10.00593 -17.76880 -5.40582 kcal/mol
N= 280000 E=-.1306824E+04 <E>= -1289.51 Emn= -1346.4 ( 242K) Emx= -1164.6 ( 0K) Us= -13.24 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 10.03556 -17.80871 -5.46394 kcal/mol
N= 290000 E=-.1337831E+04 <E>= -1290.28 Emn= -1346.4 ( 242K) Emx= -1164.6 ( 0K) Us= -13.25 a=0.30 m= 0 MOV A
<Uslt(12,6,1)>= 10.14369 -17.91734 -5.47556 kcal/mol
N= 300000 E=-.1320823E+04 <E>= -1291.29 Emn= -1346.4 ( 242K) Emx= -1164.6 ( 0K) Us= -13.26 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 10.10048 -17.89585 -5.46021 kcal/mol
N= 310000 E=-.1331709E+04 <E>= -1292.56 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.25 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 10.04095 -17.85704 -5.43062 kcal/mol
N= 320000 E=-.1320569E+04 <E>= -1293.75 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.25 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 10.02077 -17.84196 -5.43272 kcal/mol
N= 330000 E=-.1318282E+04 <E>= -1294.64 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.28 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.91039 -17.75975 -5.43446 kcal/mol
N= 340000 E=-.1337601E+04 <E>= -1295.73 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.31 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.83180 -17.70126 -5.44439 kcal/mol
N= 350000 E=-.1291524E+04 <E>= -1296.44 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.35 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.86830 -17.74055 -5.48107 kcal/mol
N= 360000 E=-.1307399E+04 <E>= -1296.56 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.42 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.87277 -17.78749 -5.50416 kcal/mol
N= 370000 E=-.1334922E+04 <E>= -1297.16 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.49 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.92111 -17.85538 -5.55388 kcal/mol
N= 380000 E=-.1325356E+04 <E>= -1297.84 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.54 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.93456 -17.87140 -5.59941 kcal/mol
N= 390000 E=-.1312459E+04 <E>= -1298.49 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.60 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.92475 -17.89258 -5.63196 kcal/mol
N= 400000 E=-.1309029E+04 <E>= -1298.83 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.63 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.91662 -17.91078 -5.64065 kcal/mol
N= 410000 E=-.1332017E+04 <E>= -1299.13 Emn= -1350.6 ( 305K) Emx= -1164.6 ( 0K) Us= -13.62 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.96533 -17.95868 -5.62435 kcal/mol
N= 420000 E=-.1338562E+04 <E>= -1299.85 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.64 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.91302 -17.94912 -5.60179 kcal/mol
N= 430000 E=-.1326806E+04 <E>= -1300.67 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.65 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.87969 -17.94773 -5.58149 kcal/mol
N= 440000 E=-.1318459E+04 <E>= -1301.29 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.57 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.81106 -17.87528 -5.50807 kcal/mol
N= 450000 E=-.1311401E+04 <E>= -1301.73 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.49 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.76682 -17.83937 -5.41523 kcal/mol
N= 460000 E=-.1322406E+04 <E>= -1301.85 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.39 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.71996 -17.78847 -5.32291 kcal/mol
N= 470000 E=-.1293740E+04 <E>= -1302.01 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.33 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.63589 -17.69040 -5.27514 kcal/mol
N= 480000 E=-.1302792E+04 <E>= -1301.95 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.28 a=0.32 m= 0 MOV A
<Uslt(12,6,1)>= 9.59499 -17.63489 -5.23551 kcal/mol
N= 490000 E=-.1311393E+04 <E>= -1302.06 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.28 a=0.32 m= 0 MOV A
<Uslt(12,6,1)>= 9.55756 -17.60257 -5.23566 kcal/mol
N= 500000 E=-.1303916E+04 <E>= -1302.09 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.27 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.55834 -17.59184 -5.23993 kcal/mol
Configuration read from file etnl.crd with 181 solvent molecules
ENERGY RESULTS:
Total energy average= -1302.08631 kcal/mol
Standard deviation = 23.42497 Range= 186.744 kcal/mol
Constant volume excess heat capacity= 17.09 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.49399E+01 kcal/mol
Solute-solvent energy= -13.2734 SD= 2.0126 kcal/mol
Solute-solvent energy contributions: 0.95583E+01 (1/r**12) -0.17592E+02 (1/r**6) -0.52399E+01 (1/r) kcal/mol
Pressure= 0.919811E+03 atm Virial sum= -0.383964E+03 kcal/mol/A Solute virial sum= 0.104517E-13 kcal/mol/A
Virial sum components= -0.125997E+03 -0.146519E+03 -0.111449E+03
Solute virial sum components: -0.203309E-13 0.140932E-13 0.166894E-13
Solute-solvent group energy averages (kcal/mol)=
1 -0.17232E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6768
The solute has been perturbed 12500 times moved 4001 times
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.23 max/3 at 0.33 max/5 at 0.42
Maximum of Pacc*|r| at |r|= 0.217 Maximum of Pacc*|r|**2 at |r|= 0.407
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000110
Solvent 173 c= 2.2 -3.4 7.7 Eb= -17.040 E(slt-slv/12-6-1)= 0.0 0.0 -0.2 ( 23 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 22 successive trys
Largest number of successive rejections= 23 (for solvent 173)
The smallest, largest and mean solvent acceptance rates= 0.24647 0.43409 0.32986
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.0 A
The average translational and rotational displacements per solvent step= 0.221251 A ; 6.58038 degrees
The total displacement of the solvent system= 32.947834 A
The average solvent displacement square= 5.964614 A**2
The average total solvent displacement= 2.226644 A SD= 1.003329 A
The minimum and maximum total solvent displacements= 0.444306 5.639047 A
Average translational correlation between successive solvent moves= -0.11836
The acceptance-rate * average displacement**2= 0.016135 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.111991 A
Number of crossing to neighboring cells in the current run:
0 1050 977 1219 3 4 1138 1 1 1381
1 1 1 0 0 1 0 0 1346 1
4 1 0 0 3 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99819 0.99477 ( -57.19 57.00 deg)
Average solvent orientational correlation between start and end= 0.36769 +/- 0.52533 ( 21.07 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.6339E+02 0.6070E+02
Solute, solvent mass= 46.0695 46.0695 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2784E+02 0.2855E+02 0.2970E+02
Solute, solvent moments of inertia= 0.5458E+05 0.8039E+05 0.1082E+06 0.5458E+05 0.8039E+05 0.1082E+06
Solute, solvent intermolecular quantum correction= 0.7074E+06 0.1746E+07 kcal/mol
The oldest position is 4362 configurations old for solvent 173 probability of getting stuck= 0.122E-01
N= 510000 E=-.1299033E+04 <E>= -1301.96 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.32 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.52408 -17.56115 -5.27843 kcal/mol
N= 520000 E=-.1282404E+04 <E>= -1301.86 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.38 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.56235 -17.59167 -5.35511 kcal/mol
N= 530000 E=-.1314699E+04 <E>= -1301.64 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.41 a=0.32 m= 0 MOV A
<Uslt(12,6,1)>= 9.67567 -17.66946 -5.42076 kcal/mol
N= 540000 E=-.1299385E+04 <E>= -1301.75 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.44 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.73801 -17.71168 -5.46505 kcal/mol
N= 550000 E=-.1288788E+04 <E>= -1301.79 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.45 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.75111 -17.72791 -5.47700 kcal/mol
N= 560000 E=-.1308134E+04 <E>= -1301.92 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.49 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.77001 -17.74261 -5.52042 kcal/mol
N= 570000 E=-.1316411E+04 <E>= -1302.32 Emn= -1351.3 ( 418K) Emx= -1164.6 ( 0K) Us= -13.53 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.76816 -17.74525 -5.55452 kcal/mol
N= 580000 E=-.1356906E+04 <E>= -1302.73 Emn= -1360.7 ( 579K) Emx= -1164.6 ( 0K) Us= -13.57 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.75771 -17.73007 -5.59706 kcal/mol
N= 590000 E=-.1338018E+04 <E>= -1303.11 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.60 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.78003 -17.72561 -5.65520 kcal/mol
N= 600000 E=-.1311047E+04 <E>= -1303.51 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.64 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.78561 -17.72726 -5.69877 kcal/mol
N= 610000 E=-.1321394E+04 <E>= -1303.86 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.69 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.79714 -17.74111 -5.74531 kcal/mol
N= 620000 E=-.1341798E+04 <E>= -1304.20 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.75 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.82097 -17.75286 -5.81763 kcal/mol
N= 630000 E=-.1318244E+04 <E>= -1304.64 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.80 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.79302 -17.73392 -5.85606 kcal/mol
N= 640000 E=-.1319168E+04 <E>= -1304.92 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.84 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.79398 -17.72330 -5.91032 kcal/mol
N= 650000 E=-.1349086E+04 <E>= -1305.36 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.90 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.77799 -17.70748 -5.96588 kcal/mol
N= 660000 E=-.1300554E+04 <E>= -1305.68 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.94 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.78145 -17.69225 -6.02538 kcal/mol
N= 670000 E=-.1318971E+04 <E>= -1305.79 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -13.97 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.78064 -17.69086 -6.06329 kcal/mol
N= 680000 E=-.1334577E+04 <E>= -1306.12 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.00 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.74382 -17.65939 -6.08722 kcal/mol
N= 690000 E=-.1315729E+04 <E>= -1306.31 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.03 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.73514 -17.63695 -6.12425 kcal/mol
N= 700000 E=-.1323570E+04 <E>= -1306.45 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.04 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.71218 -17.61165 -6.14460 kcal/mol
N= 710000 E=-.1324145E+04 <E>= -1306.63 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.08 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.72821 -17.62898 -6.17668 kcal/mol
N= 720000 E=-.1329057E+04 <E>= -1307.01 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.10 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.72139 -17.63108 -6.19098 kcal/mol
N= 730000 E=-.1325194E+04 <E>= -1307.14 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.12 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.71349 -17.62506 -6.20750 kcal/mol
N= 740000 E=-.1336098E+04 <E>= -1307.35 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.15 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.70992 -17.62401 -6.23246 kcal/mol
N= 750000 E=-.1313743E+04 <E>= -1307.60 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.18 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.69926 -17.61587 -6.25841 kcal/mol
N= 760000 E=-.1313557E+04 <E>= -1307.80 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.20 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.70708 -17.61815 -6.29056 kcal/mol
N= 770000 E=-.1294139E+04 <E>= -1307.80 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.22 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.69471 -17.60752 -6.30383 kcal/mol
N= 780000 E=-.1298912E+04 <E>= -1307.64 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.22 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.69337 -17.61107 -6.30323 kcal/mol
N= 790000 E=-.1303624E+04 <E>= -1307.68 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.24 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.70270 -17.62670 -6.31854 kcal/mol
N= 800000 E=-.1335279E+04 <E>= -1307.90 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.26 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.69846 -17.63013 -6.32590 kcal/mol
N= 810000 E=-.1324258E+04 <E>= -1308.11 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.27 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.68429 -17.62376 -6.32982 kcal/mol
N= 820000 E=-.1298648E+04 <E>= -1308.24 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.28 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.65351 -17.59945 -6.33872 kcal/mol
N= 830000 E=-.1351924E+04 <E>= -1308.24 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.30 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.62511 -17.57820 -6.35114 kcal/mol
N= 840000 E=-.1316400E+04 <E>= -1308.40 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.34 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.61867 -17.56781 -6.38876 kcal/mol
N= 850000 E=-.1298853E+04 <E>= -1308.43 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.36 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.60456 -17.55791 -6.40856 kcal/mol
N= 860000 E=-.1319573E+04 <E>= -1308.50 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.38 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.58481 -17.54213 -6.42542 kcal/mol
N= 870000 E=-.1296311E+04 <E>= -1308.49 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.38 a=0.31 m= 0 MOV R
<Uslt(12,6,1)>= 9.55578 -17.51143 -6.42010 kcal/mol
N= 880000 E=-.1320747E+04 <E>= -1308.59 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.37 a=0.31 m= 0 MOV A
<Uslt(12,6,1)>= 9.54263 -17.48754 -6.42933 kcal/mol
N= 890000 E=-.1315532E+04 <E>= -1308.69 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.37 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.51516 -17.45871 -6.42705 kcal/mol
N= 900000 E=-.1310420E+04 <E>= -1308.72 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.38 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.52902 -17.46281 -6.44199 kcal/mol
N= 910000 E=-.1316322E+04 <E>= -1308.75 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.38 a=0.32 m= 0 MOV A
<Uslt(12,6,1)>= 9.51680 -17.45398 -6.44708 kcal/mol
N= 920000 E=-.1306564E+04 <E>= -1308.81 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.38 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.50172 -17.43191 -6.45171 kcal/mol
N= 930000 E=-.1308849E+04 <E>= -1308.85 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.41 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.50438 -17.42214 -6.48848 kcal/mol
N= 940000 E=-.1309103E+04 <E>= -1308.83 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.43 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.50264 -17.40769 -6.52008 kcal/mol
N= 950000 E=-.1290249E+04 <E>= -1308.83 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.46 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.50727 -17.40785 -6.55873 kcal/mol
N= 960000 E=-.1297466E+04 <E>= -1308.87 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.47 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.48995 -17.38937 -6.57130 kcal/mol
N= 970000 E=-.1320440E+04 <E>= -1308.95 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.49 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.47926 -17.38341 -6.58508 kcal/mol
N= 980000 E=-.1310591E+04 <E>= -1309.03 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.51 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.48194 -17.38055 -6.61025 kcal/mol
N= 990000 E=-.1327069E+04 <E>= -1309.33 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.51 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.45615 -17.35999 -6.60789 kcal/mol
N=1000000 E=-.1317043E+04 <E>= -1309.45 Emn= -1360.8 ( 580K) Emx= -1164.6 ( 0K) Us= -14.50 a=0.32 m= 0 MOV R
<Uslt(12,6,1)>= 9.43771 -17.33402 -6.59902 kcal/mol
Configuration read from file etnl.crd with 181 solvent molecules
ENERGY RESULTS:
Total energy average= -1309.45353 kcal/mol
Standard deviation = 20.60446 Range= 196.185 kcal/mol
Constant volume excess heat capacity= 13.22 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.55742E+01 kcal/mol
Solute-solvent energy= -14.4953 SD= 2.1497 kcal/mol
Solute-solvent energy contributions: 0.94377E+01 (1/r**12) -0.17334E+02 (1/r**6) -0.65990E+01 (1/r) kcal/mol
Pressure= 0.851858E+03 atm Virial sum= -0.331713E+03 kcal/mol/A Solute virial sum= 0.319654E-15 kcal/mol/A
Virial sum components= -0.111677E+03 -0.125966E+03 -0.940707E+02
Solute virial sum components: -0.129313E-15 -0.366465E-15 0.815432E-15
Solute-solvent group energy averages (kcal/mol)=
1 -0.19167E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13787
The solute has been perturbed 25000 times moved 8001 times
Maximum solvent acceptance rate= 0.679 at stepsize 0.01 max/2 at 0.23 max/3 at 0.32 max/5 at 0.42
Maximum of Pacc*|r| at |r|= 0.217 Maximum of Pacc*|r|**2 at |r|= 0.416
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000110
Solvent 21 c= 12.0 0.3 -9.7 Eb= -16.760 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 30 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 22 successive trys
Largest number of successive rejections= 30 (for solvent 21)
The smallest, largest and mean solvent acceptance rates= 0.26137 0.42918 0.33121
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.8 A
The average translational and rotational displacements per solvent step= 0.111260 A ; 3.31568 degrees
The total displacement of the solvent system= 46.788208 A
The average solvent displacement square= 12.028222 A**2
The average total solvent displacement= 3.182453 A SD= 1.378484 A
The minimum and maximum total solvent displacements= 0.732348 8.431715 A
Average translational correlation between successive solvent moves= -0.12018
The acceptance-rate * average displacement**2= 0.004097 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.056312 A
Number of crossing to neighboring cells in the current run:
0 1857 1803 2307 3 4 2204 1 1 2180
1 2 2 0 0 8 0 0 2314 1
4 10 0 0 10 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99555 0.99958 ( -57.04 57.27 deg)
Average solvent orientational correlation between start and end= 0.19567 +/- 0.56427 ( 11.21 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2991E+02 0.3000E+02
Solute, solvent mass= 46.0695 46.0695 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1412E+02 0.1429E+02 0.1441E+02
Solute, solvent moments of inertia= 0.5458E+05 0.8039E+05 0.1082E+06 0.5458E+05 0.8039E+05 0.1082E+06
Solute, solvent intermolecular quantum correction= 0.3338E+06 0.8686E+06 kcal/mol
The oldest position is 5589 configurations old for solvent 21 probability of getting stuck= 0.698E-03
Current number of blocks for error estimate calculation= 100
Energy Number of block averages saved= 100 Number of block skipped= 0 block size= 10000 MC steps
Energy 2*sd= 3.7101 block size= 10000 nup= 50 ndown= 50 nrun= 26 >>>
Energy 2*sd= 5.0405 block size= 20000 nup= 25 ndown= 25 nrun= 14 >>>
Energy 2*sd= 6.8771 block size= 40000 nup= 12 ndown= 13 nrun= 10 Uncorrelated
Energy 2*sd= 9.3296 block size= 80000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Energy 2*sd= 12.0891 block size= 160000 nup= 3 ndown= 3 nrun= 3 ???
Energy 2*sd= 15.1213 block size= 320000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 100 Number of block skipped= 0 block size= 10000 MC steps
Vir. sum 2*sd= 44.3047 block size= 10000 nup= 50 ndown= 50 nrun= 35 >>>
Vir. sum 2*sd= 55.8966 block size= 20000 nup= 25 ndown= 25 nrun= 22 >>>
Vir. sum 2*sd= 70.1686 block size= 40000 nup= 12 ndown= 13 nrun= 11 Uncorrelated
Vir. sum 2*sd= 81.4548 block size= 80000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Vir. sum 2*sd= 103.6292 block size= 160000 nup= 3 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 127.6813 block size= 320000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 1000000 : <U>= -0.1309454E+04 <Uslt>= -0.1449533E+02
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.9437711E+01 -0.1733402E+02 -0.6599017E+01
Ethanol
Energy block averages: * Heat capacity: o
+* o +
+ o +
+ +
+ o +
-0.1238E+04+ + 0.2084E+02
+ +
+ +
+ +
+ +
-0.1250E+04+ + 0.1967E+02
+ o +
+ +
+ * +
+ o o +
-0.1261E+04+ * o o o + 0.1850E+02
+ * o oo o +
+ oo o o o +
+ o +
+ o o +
-0.1272E+04+ o o + 0.1734E+02
+ * +
+ * o o +
+ o +
+ * o o +
-0.1283E+04+ o oo + 0.1617E+02
+ * * o o ooo ooo +
+ * o * * ooooo o oooo +
+ o ooo +
+ * o * o +
-0.1294E+04+ o * ooo + 0.1501E+02
+ ** o * o o * * ooo +
+ * oo o * * oo +
+o o * * * oo +
+ * o * oo +
-0.1306E+04+ * * * oo + 0.1384E+02
+ o * * * * * oo* +
+ o * * * * o@ +
+ o o oooo * * ** * * ** @o oo+
+ * * * ** o +
-0.1317E+04+ * * * + 0.1268E+02
+ * * ** ** +
+ * * * * * +
+ * * ** * * * * *+
+ o * * ** * +
-0.1328E+04+ * * * * * + 0.1151E+02
+ o * * * +
+ ** * * +
+ * * +
+ * +
-0.1339E+04+ o * + 0.1034E+02
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+05 0.110E+06 0.210E+06 0.310E+06 0.410E+06 0.510E+06 0.610E+06 0.710E+06 0.810E+06 0.910E+06 0.101E+07
Checkpoint file is saved on file etnl.ckp at Nmc= 1000000
+++++ Run number is incremented to 2
+++++ Closing unit 11
+++++ UNFORMATTED file etnl.2.ckp as unit 11, Mode=OLD, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file etnl.2.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file etnl.2.crd in MMC ascii format at Nmc= 1000000 ( 181 solvent molecules 1638 atoms)
Current coordinates are saved on file etnl.2.crd
Date: Tue May 25 14:30:29 2021
Unix hostname: lh06c06
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 44 seconds
MMC> Input line 47 : !Run 1M steps
MMC> Input line 48 : RUNS 1000000 10000 500000 100000 10000
Integer number read: 1000000
Integer number read: 10000
Integer number read: 500000
Integer number read: 100000
Integer number read: 10000
----- WARNING: the center of the whole solute is 61% away from the cell center in the Z direction
Consider recentering the system with TEST PBCT followed by WCNF
Maximum difference between solute coordinates on file etnl.2.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: Ethanol
TITL:
FILE: Run number= 2
Estimated memory use: over 1446.3 Mb
Checkpoint file=etnl.2.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 1000000
Result summary printed at every 10000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 10000 steps
Full results printed and bulk distributions saved at every 500000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=56312.*2^48 + 38586.*2^32 + 30897.*2^16 + 53298. Scrambler seed= 16343
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 scalar routines
SUPT: There are 9 solute atoms using the potential library Kollman et al. library (AMBER94)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: general 1-6-12 type, parameters obtained from Kollman et al. library (AMBER94)
SUVC: Solute-solvent interactions use a 10.0000 A spherical cutoff
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
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= 12.00 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 etnl.2.crd is formatted - unit number= 10
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 40-th step
STEP: Solute shift size= 0.5000 A Solute rotation angle= 30.0000 degrees
STEP: Solvent shift size= 0.5000 A Solvent rotation angle= 30.0000 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: shuffled-cyclic
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
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= 26.00000 A
Unit cell edge in the y direction= 26.00000 A
Unit cell edge in the z direction= 26.00000 A
Radius of the cells inscribed sphere= 13.00000 A
Radius of the cells circumscribed sphere= 22.51666 A
The volume of the simulation cell= 17576.00000 A**3
Density= 0.792175 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 9 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 4
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 C AM94 CT >C< 3.108 0.653 -8.526 -0.198 0.109 3.400 1 1 SLTECT 1.700
2 H AM94 HC 2.815 -0.349 -8.761 0.066 0.016 2.650 1 1 SLTEHC 1.090
3 H AM94 HC 2.517 1.015 -7.711 0.066 0.016 2.650 1 1 SLTEHC 1.090
4 H AM94 HC 2.956 1.278 -9.381 0.066 0.016 2.650 1 1 SLTEHC 1.090
5 C AM94 CT >C< GM 4.597 0.674 -8.132 0.131 0.109 3.400 1 1 SLTECT 1.700
6 H AM94 HC 4.748 0.049 -7.277 0.066 0.016 2.650 1 1 SLTEHC 1.090
7 H AM94 HC 5.187 0.312 -8.947 0.066 0.016 2.650 1 1 SLTEHC 1.090
8 O AM94 OH -OH 4.988 2.013 -7.818 -0.566 0.210 3.066 1 1 SLTEOH 1.520
9 H AM94 pHO -OH 5.982 2.026 -7.548 0.303 0.000 0.000 1 1 SLTEHO 1.090
Center of mass: 4.27074 1.14002 -8.14404 Mass= 46.06952 a.m.u.
Dipole moment components: 0.1788 -0.4143 -0.0163 absolute value= 0.4515 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 - 9 0.00000 2.15
Number of rings in the solute molecule= 0
Number of C - H bonds= 5
Number of C - C bonds= 1
Number of O - H bonds= 1
Number of O - C bonds= 1
Total number of bonds= 8
The number of H atoms in the solute= 6
The number of C atoms in the solute= 2
The number of O atoms in the solute= 1
NSLV: Number of solvents= 181 Number of atoms= 1638
SLVA: Solvent: number of atoms= 9
SLVA: at PF type x y z charge epsilon sigma
1 C CT 18 C 3.108016 0.653187 -8.526237 -0.198000 0.10940 3.39967 SOLV CT
2 H HC 22 2.814817 -0.348721 -8.761003 0.066000 0.01570 2.64953 SOLV HC
3 H HC 22 2.517394 1.015322 -7.710808 0.066000 0.01570 2.64953 SOLV HC
4 H HC 22 2.956134 1.278341 -9.381230 0.066000 0.01570 2.64953 SOLV HC
5 C CT 18 4.596542 0.674197 -8.131964 0.131000 0.10940 3.39967 SOLV CT
6 H HC 22 4.748424 0.049042 -7.276970 0.066000 0.01570 2.64953 SOLV HC
7 H HC 22 5.187164 0.312062 -8.947392 0.066000 0.01570 2.64953 SOLV HC
8 O OH 36 4.988388 2.013194 -7.818209 -0.566000 0.21040 3.06647 SOLV OH
9 H HO 23 5.982338 2.026292 -7.548412 0.303000 0.00000 0.00000 SOLV HO
Center of mass: 4.27074 1.14002 -8.14404 Mass= 46.06952 a.m.u.
Dipole moment components: 0.1788 -0.4143 -0.0163 absolute value= 0.4515 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 2.172 A for atom 2
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.13183841E+04 -.12086735E+02 -.13034493E+04 0.00000000E+00 -.28480690E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.52783483E+01 -.81264173E+01 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.35568515E+03 0.25578686E+01 -.35824301E+03
Solute-solvent energy terms: 0.73933E+01 (1/r**12) -0.13676E+02 (1/r**6) -0.58039E+01 (1/r) Solvent energy/molec= -7.201 kcal/mol
Full self test passed (is= 182 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= 10000 E=-.1343751E+04 <E>= -1333.69 Emn= -1361.1 ( 5K) Emx= -1306.4 ( 0K) Us= -13.59 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.18387 -14.35066 -6.42607 kcal/mol
N= 20000 E=-.1318598E+04 <E>= -1329.76 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -13.15 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 6.82619 -14.14145 -5.83087 kcal/mol
N= 30000 E=-.1332658E+04 <E>= -1328.73 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.96 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 6.66269 -14.02581 -5.59979 kcal/mol
N= 40000 E=-.1332649E+04 <E>= -1329.53 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.99 a=0.44 m= 0 MOV R
<Uslt(12,6,1)>= 6.44117 -13.75940 -5.66686 kcal/mol
N= 50000 E=-.1332119E+04 <E>= -1328.75 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.62 a=0.46 m= 0 MOV A
<Uslt(12,6,1)>= 6.14645 -13.46514 -5.30534 kcal/mol
N= 60000 E=-.1334042E+04 <E>= -1327.34 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.58 a=0.44 m= 0 MOV R
<Uslt(12,6,1)>= 6.23498 -13.52195 -5.29638 kcal/mol
N= 70000 E=-.1316047E+04 <E>= -1327.66 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.36 a=0.45 m= 0 MOV R
<Uslt(12,6,1)>= 6.03837 -13.25977 -5.13830 kcal/mol
N= 80000 E=-.1312376E+04 <E>= -1326.15 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.18 a=0.45 m= 0 MOV R
<Uslt(12,6,1)>= 5.92169 -13.07487 -5.02435 kcal/mol
N= 90000 E=-.1310843E+04 <E>= -1325.49 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -12.06 a=0.46 m= 0 MOV A
<Uslt(12,6,1)>= 5.84835 -12.98917 -4.92152 kcal/mol
N= 100000 E=-.1314079E+04 <E>= -1324.61 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -11.92 a=0.47 m= 0 MOV A
<Uslt(12,6,1)>= 5.86290 -12.98481 -4.80243 kcal/mol
N= 110000 E=-.1320275E+04 <E>= -1324.43 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -11.93 a=0.46 m= 0 MOV R
<Uslt(12,6,1)>= 5.90442 -12.97235 -4.85810 kcal/mol
N= 120000 E=-.1340466E+04 <E>= -1324.08 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -11.88 a=0.47 m= 0 MOV R
<Uslt(12,6,1)>= 5.83948 -12.91733 -4.80466 kcal/mol
N= 130000 E=-.1307638E+04 <E>= -1324.00 Emn= -1362.3 ( 11K) Emx= -1286.0 ( 17K) Us= -11.97 a=0.47 m= 0 MOV R
<Uslt(12,6,1)>= 5.77381 -12.90300 -4.84082 kcal/mol
N= 140000 E=-.1300602E+04 <E>= -1322.26 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.02 a=0.47 m= 0 MOV R
<Uslt(12,6,1)>= 5.86054 -13.03563 -4.84341 kcal/mol
N= 150000 E=-.1336417E+04 <E>= -1322.21 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.05 a=0.47 m= 0 MOV A
<Uslt(12,6,1)>= 5.86105 -13.04834 -4.86106 kcal/mol
N= 160000 E=-.1329499E+04 <E>= -1322.42 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -11.99 a=0.47 m= 0 MOV R
<Uslt(12,6,1)>= 5.88446 -13.00981 -4.86301 kcal/mol
N= 170000 E=-.1325296E+04 <E>= -1322.80 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -11.93 a=0.46 m= 0 MOV R
<Uslt(12,6,1)>= 5.88331 -13.01907 -4.79820 kcal/mol
N= 180000 E=-.1304696E+04 <E>= -1322.74 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -11.95 a=0.46 m= 0 MOV R
<Uslt(12,6,1)>= 5.97434 -13.13978 -4.78937 kcal/mol
N= 190000 E=-.1301044E+04 <E>= -1321.82 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.07 a=0.46 m= 0 MOV R
<Uslt(12,6,1)>= 5.99794 -13.24002 -4.82609 kcal/mol
N= 200000 E=-.1317484E+04 <E>= -1321.24 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.11 a=0.45 m= 0 MOV R
<Uslt(12,6,1)>= 6.06842 -13.34853 -4.82607 kcal/mol
N= 210000 E=-.1327501E+04 <E>= -1321.37 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.17 a=0.45 m= 0 MOV A
<Uslt(12,6,1)>= 6.17954 -13.46770 -4.87781 kcal/mol
N= 220000 E=-.1335063E+04 <E>= -1322.21 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.25 a=0.45 m= 0 MOV R
<Uslt(12,6,1)>= 6.21143 -13.54587 -4.91287 kcal/mol
N= 230000 E=-.1329640E+04 <E>= -1322.97 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.26 a=0.45 m= 0 MOV R
<Uslt(12,6,1)>= 6.29254 -13.65017 -4.90228 kcal/mol
N= 240000 E=-.1359635E+04 <E>= -1323.75 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.29 a=0.44 m= 0 MOV A
<Uslt(12,6,1)>= 6.34366 -13.70292 -4.92915 kcal/mol
N= 250000 E=-.1316834E+04 <E>= -1324.18 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.34 a=0.44 m= 0 MOV A
<Uslt(12,6,1)>= 6.42425 -13.78700 -4.98056 kcal/mol
N= 260000 E=-.1329478E+04 <E>= -1323.98 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.42 a=0.44 m= 0 MOV R
<Uslt(12,6,1)>= 6.48905 -13.86534 -5.04641 kcal/mol
N= 270000 E=-.1299351E+04 <E>= -1323.81 Emn= -1362.3 ( 11K) Emx= -1277.3 ( 138K) Us= -12.52 a=0.43 m= 0 MOV A
<Uslt(12,6,1)>= 6.52209 -13.92981 -5.11541 kcal/mol
N= 280000 E=-.1317386E+04 <E>= -1323.02 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -12.63 a=0.43 m= 0 MOV R
<Uslt(12,6,1)>= 6.57009 -13.98932 -5.21441 kcal/mol
N= 290000 E=-.1326100E+04 <E>= -1322.90 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -12.72 a=0.43 m= 0 MOV R
<Uslt(12,6,1)>= 6.63095 -14.05168 -5.29804 kcal/mol
N= 300000 E=-.1312904E+04 <E>= -1322.79 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -12.84 a=0.43 m= 0 MOV A
<Uslt(12,6,1)>= 6.66455 -14.09315 -5.40799 kcal/mol
N= 310000 E=-.1323590E+04 <E>= -1322.72 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -12.92 a=0.43 m= 0 MOV R
<Uslt(12,6,1)>= 6.63560 -14.07050 -5.48037 kcal/mol
N= 320000 E=-.1329516E+04 <E>= -1322.63 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -12.99 a=0.43 m= 0 MOV A
<Uslt(12,6,1)>= 6.61159 -14.07883 -5.52383 kcal/mol
N= 330000 E=-.1305385E+04 <E>= -1322.47 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.08 a=0.42 m= 0 MOV R
<Uslt(12,6,1)>= 6.67440 -14.15830 -5.59177 kcal/mol
N= 340000 E=-.1285607E+04 <E>= -1321.86 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.22 a=0.42 m= 0 MOV R
<Uslt(12,6,1)>= 6.79084 -14.26014 -5.74686 kcal/mol
N= 350000 E=-.1302941E+04 <E>= -1321.17 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.32 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 6.94689 -14.36596 -5.90514 kcal/mol
N= 360000 E=-.1319134E+04 <E>= -1320.61 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.45 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 6.98953 -14.40888 -6.03109 kcal/mol
N= 370000 E=-.1284991E+04 <E>= -1320.04 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.54 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.04552 -14.44933 -6.13756 kcal/mol
N= 380000 E=-.1317601E+04 <E>= -1319.74 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.56 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.05868 -14.43825 -6.18169 kcal/mol
N= 390000 E=-.1307410E+04 <E>= -1319.65 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.59 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.08473 -14.44175 -6.23311 kcal/mol
N= 400000 E=-.1297726E+04 <E>= -1319.54 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.61 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.05475 -14.42227 -6.24454 kcal/mol
N= 410000 E=-.1321224E+04 <E>= -1319.39 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.60 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.03906 -14.40390 -6.23069 kcal/mol
N= 420000 E=-.1333756E+04 <E>= -1319.29 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.64 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.06334 -14.43024 -6.27279 kcal/mol
N= 430000 E=-.1307511E+04 <E>= -1319.43 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.63 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.09662 -14.45961 -6.27179 kcal/mol
N= 440000 E=-.1297079E+04 <E>= -1319.29 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.63 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.13245 -14.47691 -6.28104 kcal/mol
N= 450000 E=-.1320137E+04 <E>= -1319.28 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.67 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.20124 -14.51995 -6.34927 kcal/mol
N= 460000 E=-.1332780E+04 <E>= -1319.44 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.66 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.21217 -14.51508 -6.36062 kcal/mol
N= 470000 E=-.1321862E+04 <E>= -1319.61 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.63 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.19565 -14.50020 -6.32898 kcal/mol
N= 480000 E=-.1325845E+04 <E>= -1319.63 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.61 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.17161 -14.48184 -6.29825 kcal/mol
N= 490000 E=-.1318744E+04 <E>= -1319.38 Emn= -1362.3 ( 11K) Emx= -1273.1 ( 273K) Us= -13.54 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.12551 -14.44820 -6.21905 kcal/mol
N= 500000 E=-.1290832E+04 <E>= -1318.81 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.52 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.15268 -14.49056 -6.18589 kcal/mol
Configuration read from file etnl.2.crd with 181 solvent molecules
ENERGY RESULTS:
Total energy average= -1318.81258 kcal/mol
Standard deviation = 14.18181 Range= 99.524 kcal/mol
Constant volume excess heat capacity= 6.26 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54708E+01 kcal/mol
Solute-solvent energy= -13.5238 SD= 2.2013 kcal/mol
Solute-solvent energy contributions: 0.71527E+01 (1/r**12) -0.14491E+02 (1/r**6) -0.61859E+01 (1/r) kcal/mol
Pressure= 0.813731E+03 atm Virial sum= -0.302396E+03 kcal/mol/A Solute virial sum= 0.587969E-14 kcal/mol/A
Virial sum components= -0.638194E+02 -0.161171E+03 -0.774059E+02
Solute virial sum components: 0.239193E-16 -0.163582E-14 0.749159E-14
Solute-solvent group energy averages (kcal/mol)=
1 -0.19177E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 6720
The solute has been perturbed 12500 times moved 5070 times
Maximum solvent acceptance rate= 0.632 at stepsize 0.01 max/2 at 0.24 max/3 at 0.35 max/5 at 0.42
Maximum of Pacc*|r| at |r|= 0.217 Maximum of Pacc*|r|**2 at |r|= 0.407
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000110
Largest number of successive rejections= 18 (for solvent 92)
The smallest, largest and mean solvent acceptance rates= 0.24582 0.47716 0.32866
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.2 A
The average translational and rotational displacements per solvent step= 0.220948 A ; 6.55703 degrees
The total displacement of the solvent system= 30.807718 A
The average solvent displacement square= 5.214921 A**2
The average total solvent displacement= 2.066569 A SD= 0.971707 A
The minimum and maximum total solvent displacements= 0.240228 4.961199 A
Average translational correlation between successive solvent moves= -0.12112
The acceptance-rate * average displacement**2= 0.016138 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.111650 A
Number of crossing to neighboring cells in the current run:
0 3303 3225 3354 3 4 3403 1 1 3594
2 4 8 0 0 20 0 0 3599 1
8 19 0 0 22 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99519 0.99824 ( -57.02 57.20 deg)
Average solvent orientational correlation between start and end= 0.47676 +/- 0.49476 ( 27.32 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4637E+02 0.6066E+02
Solute, solvent mass= 46.0695 46.0695 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2875E+02 0.2864E+02 0.2982E+02
Solute, solvent moments of inertia= 0.5458E+05 0.8039E+05 0.1082E+06 0.5458E+05 0.8039E+05 0.1082E+06
Solute, solvent intermolecular quantum correction= 0.5175E+06 0.1763E+07 kcal/mol
The oldest position is 3507 configurations old for solvent 92 probability of getting stuck= 0.610E-01
N= 510000 E=-.1301866E+04 <E>= -1318.47 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.51 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.15766 -14.51610 -6.14713 kcal/mol
N= 520000 E=-.1300117E+04 <E>= -1318.13 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.49 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.15142 -14.51895 -6.12542 kcal/mol
N= 530000 E=-.1313671E+04 <E>= -1317.81 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.45 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.17531 -14.53426 -6.08784 kcal/mol
N= 540000 E=-.1312864E+04 <E>= -1317.73 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.38 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.20580 -14.55975 -6.02751 kcal/mol
N= 550000 E=-.1299493E+04 <E>= -1317.69 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.32 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.20707 -14.56518 -5.95694 kcal/mol
N= 560000 E=-.1289308E+04 <E>= -1317.50 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.28 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.21066 -14.58188 -5.91361 kcal/mol
N= 570000 E=-.1311451E+04 <E>= -1317.44 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.28 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.18862 -14.57634 -5.89506 kcal/mol
N= 580000 E=-.1318858E+04 <E>= -1317.41 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.26 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.18174 -14.58843 -5.85071 kcal/mol
N= 590000 E=-.1311192E+04 <E>= -1317.34 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.22 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.18317 -14.60685 -5.80001 kcal/mol
N= 600000 E=-.1298390E+04 <E>= -1317.31 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.19 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.16828 -14.60840 -5.74671 kcal/mol
N= 610000 E=-.1303916E+04 <E>= -1317.26 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.12 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.15097 -14.59004 -5.68377 kcal/mol
N= 620000 E=-.1337146E+04 <E>= -1317.26 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.06 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.13070 -14.57102 -5.61936 kcal/mol
N= 630000 E=-.1311278E+04 <E>= -1317.33 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.02 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.12139 -14.56556 -5.57474 kcal/mol
N= 640000 E=-.1311612E+04 <E>= -1317.14 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.99 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.10403 -14.54799 -5.54262 kcal/mol
N= 650000 E=-.1314481E+04 <E>= -1316.95 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.98 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.09031 -14.53442 -5.53148 kcal/mol
N= 660000 E=-.1315496E+04 <E>= -1316.94 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.96 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.08166 -14.52444 -5.51965 kcal/mol
N= 670000 E=-.1300065E+04 <E>= -1316.78 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.95 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.07751 -14.51557 -5.51036 kcal/mol
N= 680000 E=-.1305641E+04 <E>= -1316.60 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.92 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.06904 -14.50749 -5.48242 kcal/mol
N= 690000 E=-.1320688E+04 <E>= -1316.61 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.92 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.06623 -14.50675 -5.47455 kcal/mol
N= 700000 E=-.1316635E+04 <E>= -1316.69 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.94 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.08198 -14.53237 -5.48895 kcal/mol
N= 710000 E=-.1320240E+04 <E>= -1316.74 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.98 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.07464 -14.54410 -5.50573 kcal/mol
N= 720000 E=-.1322714E+04 <E>= -1316.72 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.00 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.07283 -14.55285 -5.51542 kcal/mol
N= 730000 E=-.1325235E+04 <E>= -1316.83 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.00 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.07432 -14.56016 -5.51405 kcal/mol
N= 740000 E=-.1320218E+04 <E>= -1316.94 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.99 a=0.41 m= 0 MOV R
<Uslt(12,6,1)>= 7.08369 -14.56788 -5.50264 kcal/mol
N= 750000 E=-.1301394E+04 <E>= -1316.98 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.99 a=0.41 m= 0 MOV A
<Uslt(12,6,1)>= 7.13294 -14.60954 -5.51553 kcal/mol
N= 760000 E=-.1308726E+04 <E>= -1316.84 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.01 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.18119 -14.66254 -5.53115 kcal/mol
N= 770000 E=-.1306017E+04 <E>= -1316.95 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.05 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.19693 -14.69350 -5.55319 kcal/mol
N= 780000 E=-.1337982E+04 <E>= -1317.03 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.07 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.23474 -14.72696 -5.57441 kcal/mol
N= 790000 E=-.1327491E+04 <E>= -1317.19 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.06 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.26268 -14.75454 -5.57281 kcal/mol
N= 800000 E=-.1318424E+04 <E>= -1317.26 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.05 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.26592 -14.76376 -5.54903 kcal/mol
N= 810000 E=-.1301175E+04 <E>= -1317.32 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.03 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.27368 -14.77562 -5.52674 kcal/mol
N= 820000 E=-.1330606E+04 <E>= -1317.35 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.03 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.28263 -14.79225 -5.52535 kcal/mol
N= 830000 E=-.1298976E+04 <E>= -1317.25 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.99 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.28423 -14.80074 -5.47464 kcal/mol
N= 840000 E=-.1333732E+04 <E>= -1317.24 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.95 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.27139 -14.79959 -5.42101 kcal/mol
N= 850000 E=-.1325525E+04 <E>= -1317.20 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.92 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.25339 -14.79252 -5.37779 kcal/mol
N= 860000 E=-.1333292E+04 <E>= -1317.39 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.91 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.23872 -14.79222 -5.36035 kcal/mol
N= 870000 E=-.1316819E+04 <E>= -1317.52 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.93 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.25110 -14.81519 -5.36269 kcal/mol
N= 880000 E=-.1321438E+04 <E>= -1317.33 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.93 a=0.40 m= 0 MOV A
<Uslt(12,6,1)>= 7.26356 -14.82847 -5.36860 kcal/mol
N= 890000 E=-.1329453E+04 <E>= -1317.41 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.94 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.27754 -14.84718 -5.36875 kcal/mol
N= 900000 E=-.1332905E+04 <E>= -1317.50 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.95 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.29892 -14.86650 -5.38109 kcal/mol
N= 910000 E=-.1316610E+04 <E>= -1317.55 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.95 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.33751 -14.89606 -5.39166 kcal/mol
N= 920000 E=-.1330078E+04 <E>= -1317.68 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.94 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.36507 -14.91481 -5.39427 kcal/mol
N= 930000 E=-.1318288E+04 <E>= -1317.68 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.93 a=0.40 m= 0 MOV R
<Uslt(12,6,1)>= 7.36909 -14.91414 -5.38758 kcal/mol
N= 940000 E=-.1306121E+04 <E>= -1317.65 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.94 a=0.39 m= 0 MOV A
<Uslt(12,6,1)>= 7.38804 -14.91850 -5.40731 kcal/mol
N= 950000 E=-.1295679E+04 <E>= -1317.49 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.95 a=0.39 m= 0 MOV R
<Uslt(12,6,1)>= 7.41394 -14.93830 -5.42601 kcal/mol
N= 960000 E=-.1283551E+04 <E>= -1317.23 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.97 a=0.39 m= 0 MOV R
<Uslt(12,6,1)>= 7.44689 -14.96046 -5.45277 kcal/mol
N= 970000 E=-.1280578E+04 <E>= -1316.89 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.98 a=0.39 m= 0 MOV R
<Uslt(12,6,1)>= 7.46656 -14.97282 -5.46998 kcal/mol
N= 980000 E=-.1308711E+04 <E>= -1316.69 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.98 a=0.39 m= 0 MOV A
<Uslt(12,6,1)>= 7.49585 -14.99902 -5.47713 kcal/mol
N= 990000 E=-.1297056E+04 <E>= -1316.66 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -12.99 a=0.39 m= 0 MOV R
<Uslt(12,6,1)>= 7.53037 -15.03921 -5.47954 kcal/mol
N=1000000 E=-.1318307E+04 <E>= -1316.69 Emn= -1362.3 ( 11K) Emx= -1262.7 ( 495K) Us= -13.01 a=0.39 m= 0 MOV A
<Uslt(12,6,1)>= 7.56069 -15.07024 -5.50204 kcal/mol
Configuration read from file etnl.2.crd with 181 solvent molecules
ENERGY RESULTS:
Total energy average= -1316.68885 kcal/mol
Standard deviation = 13.89868 Range= 99.524 kcal/mol
Constant volume excess heat capacity= 6.02 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.56899E+01 kcal/mol
Solute-solvent energy= -13.0116 SD= 2.1960 kcal/mol
Solute-solvent energy contributions: 0.75607E+01 (1/r**12) -0.15070E+02 (1/r**6) -0.55020E+01 (1/r) kcal/mol
Pressure= 0.796173E+03 atm Virial sum= -0.288896E+03 kcal/mol/A Solute virial sum= -0.214492E-14 kcal/mol/A
Virial sum components= -0.877253E+02 -0.126457E+03 -0.747133E+02
Solute virial sum components: -0.194406E-14 -0.654734E-15 0.453875E-15
Solute-solvent group energy averages (kcal/mol)=
1 -0.17704E+00
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 13703
The solute has been perturbed 25000 times moved 9631 times
Maximum solvent acceptance rate= 0.647 at stepsize 0.02 max/2 at 0.24 max/3 at 0.34 max/5 at 0.42
Maximum of Pacc*|r| at |r|= 0.260 Maximum of Pacc*|r|**2 at |r|= 0.416
Testing for solvents not moved in 22 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000110
Solvent 93 c= 3.1 -5.8 -8.2 Eb= -12.912 E(slt-slv/12-6-1)= 0.0 0.1 0.1 ( 24 successive rejections)
Solvent 125 c= 6.2 -9.9 -7.5 Eb= -18.260 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 27 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 22 successive trys
Largest number of successive rejections= 27 (for solvent 125)
The smallest, largest and mean solvent acceptance rates= 0.26935 0.43836 0.33055
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.3 A
The average translational and rotational displacements per solvent step= 0.111409 A ; 3.31707 degrees
The total displacement of the solvent system= 41.208706 A
The average solvent displacement square= 9.330535 A**2
The average total solvent displacement= 2.811908 A SD= 1.193192 A
The minimum and maximum total solvent displacements= 0.545119 7.105203 A
Average translational correlation between successive solvent moves= -0.11905
The acceptance-rate * average displacement**2= 0.004120 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.056544 A
Number of crossing to neighboring cells in the current run:
0 4592 4422 4738 3 4 4639 2 3 5085
11 7 14 0 0 22 0 0 5078 12
15 24 0 0 28 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99947 0.99938 ( -57.27 57.26 deg)
Average solvent orientational correlation between start and end= 0.22836 +/- 0.54176 ( 13.08 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2473E+02 0.3002E+02
Solute, solvent mass= 46.0695 46.0695 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1454E+02 0.1418E+02 0.1421E+02
Solute, solvent moments of inertia= 0.5458E+05 0.8039E+05 0.1082E+06 0.5458E+05 0.8039E+05 0.1082E+06
Solute, solvent intermolecular quantum correction= 0.2759E+06 0.8730E+06 kcal/mol
The oldest position is 5058 configurations old for solvent 125 probability of getting stuck= 0.240E-02
Current number of blocks for error estimate calculation= 100
Energy Number of block averages saved= 100 Number of block skipped= 0 block size= 10000 MC steps
Energy 2*sd= 2.1803 block size= 10000 nup= 50 ndown= 50 nrun= 29 >>>
Energy 2*sd= 2.7384 block size= 20000 nup= 25 ndown= 25 nrun= 18 >>>
Energy 2*sd= 3.3625 block size= 40000 nup= 12 ndown= 13 nrun= 10 Uncorrelated
Energy 2*sd= 3.8264 block size= 80000 nup= 6 ndown= 6 nrun= 6 Uncorrelated
Energy 2*sd= 4.1385 block size= 160000 nup= 3 ndown= 3 nrun= 4 ???
Energy 2*sd= 6.3352 block size= 320000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 100 Number of block skipped= 0 block size= 10000 MC steps
Vir. sum 2*sd= 31.7053 block size= 10000 nup= 50 ndown= 50 nrun= 30 >>>
Vir. sum 2*sd= 38.3362 block size= 20000 nup= 25 ndown= 25 nrun= 19 >>>
Vir. sum 2*sd= 43.0567 block size= 40000 nup= 12 ndown= 13 nrun= 12 Uncorrelated
Vir. sum 2*sd= 51.1311 block size= 80000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
Vir. sum 2*sd= 37.8909 block size= 160000 nup= 3 ndown= 3 nrun= 3 ???
Vir. sum 2*sd= 50.3485 block size= 320000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 1000000 : <U>= -0.1316689E+04 <Uslt>= -0.1301159E+02
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.7560692E+01 -0.1507024E+02 -0.5502036E+01
Ethanol
Energy block averages: * Heat capacity: o
+ o * +
+ +
+ o oo o o +
+ o +
-0.1290E+04+ o o o + 0.6363E+01
+ o +
+ o o @ o * +
+ o o +
+ o o +
-0.1296E+04+ o o + 0.6070E+01
+ o o o oo+
+ @ o oo o o* +
+ o oo +
+ * o * o oo +
-0.1301E+04+ * o o *** o * + 0.5778E+01
+ *o * o +
+ ooo *o +
+ o o * * ooooo o ooo +
+ * o o * o ooo oo ooo o +
-0.1307E+04+ o o * * * o o + 0.5486E+01
+ * +
+ o o * * +
+ * o +
+ o +
-0.1313E+04+ o + 0.5194E+01
+ * * * * * +
+ * * * ** * * +
+ * * * * * * * +
+ * o * * * * +
-0.1319E+04+ + 0.4902E+01
+ o ** ** * * *+
+ * * * * * * * * +
+ @ * o * * * * +
+ * * o o * * +
-0.1325E+04+ * ** * + 0.4610E+01
+ * o* @ * * +
+ * o * * +
+ * +
+ * * +
-0.1331E+04+ * o * * + 0.4317E+01
+ +
+ * o +
+@ o * +
+ o * +
-0.1336E+04+ o + 0.4025E+01
+ o +
+ +
+ o * +
+ o * +
-0.1342E+04+ oo * + 0.3733E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+05 0.110E+06 0.210E+06 0.310E+06 0.410E+06 0.510E+06 0.610E+06 0.710E+06 0.810E+06 0.910E+06 0.101E+07
Checkpoint file is saved on file etnl.2.ckp at Nmc= 1000000
+++++ Run number is incremented to 3
+++++ Closing unit 11
+++++ UNFORMATTED file etnl.3.ckp as unit 11, Mode=NEW, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file etnl.3.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file etnl.3.crd in MMC ascii format at Nmc= 1000000 ( 181 solvent molecules 1638 atoms)
Current coordinates are saved on file etnl.3.crd
Date: Tue May 25 14:31:16 2021
Unix hostname: lh06c06
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 29 seconds
MMC> Input line 49 : !The second run will start at the end of the first.
MMC> Input line 50 : STOP
Default key set: SLFT
Default key set: BASC
+++++ Closing and deleting unit 11 (file was empty)
+++++ UNFORMATTED file etnl.3.ckp as unit 11, Mode=NEW, type= 1 has been opened
Basic self test passed (is= 1 Nmc= 1000000) Edev= 0.227E-12
+++++ Closing and deleting unit 11
Date: Tue May 25 14:31:16 2021
Unix hostname: lh06c06
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 29 seconds
+++++ Closing unit 10
----- at least 21 WARNING messages were issued
Normal termination at nMC= 1000000