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 14:29:45 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.9. Finite difference thermodynamic integration
MMC> Input line 2 :
MMC> Input line 3 : !This is a example combines an other two free energy simulation
MMC> Input line 4 : !types. It calculates the Helmholtz free energy
MMC> Input line 5 : !difference between ethanol and acetone in water, using the finite
MMC> Input line 6 : !differenece thermdynamic integration. The integrand at
MMC> Input line 7 : !each quadrature point is obtained by the popular perturbation method.
MMC> Input line 8 :
MMC> Input line 9 : FILE pm 50
MMC> Input line 10 : TITL Perturbation method test ethane - acetaldehyde
MMC> Input line 11 : TITL 3-point Gaussian quadrature (probably inadequate)
MMC> Input line 12 : HRDW VC32
MMC> Input line 13 : SVVC SPCC 10.0
MMC> Input line 14 : SUVC MICC
MMC> Input line 15 : PBCN FCC 19.57563
MMC> Input line 16 : TEMP 298 | NSLV 500
MMC> Input line 17 : STEP 0.10 10.0 0.55 30.0 30
MMC> Input line 18 : SVPT TIP3 TIP3
MMC> Input line 19 : SUPT CHRM
MMC> Input line 20 : !Lambda=0.112702 run
MMC> Input line 21 : FREE PMLI CCMX
MMC> Input line 23 : SLTA SMPL MMC FILE 16 16 8 16 1
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 1
MMC> Input line 24 : CNFG READ ASCI NOFX
+++++ Solute coordinates c0,c1 on file pm.50.crd have been permanently modified to
(1- 0.1027) * c0 + 0.1027 * c1 and (1- 0.1227) * c0 + 0.1227 * c1
MMC> Input line 25 : !Equilibrate
MMC> Input line 26 : RUNS 1000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.50.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 133 was reset into the cell (COM= 3.73058 -4.38555 15.17183)
----- WARNING: Solvent 206 was reset into the cell (COM= 5.86076 -10.14500 9.41601)
----- WARNING: Solvent 473 was reset into the cell (COM= -11.39865 8.15197 5.35822)
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=50
Estimated memory use: over 1446.3 Mb
Checkpoint file=pm.50.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 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=10176.*2^48 + 11878.*2^32 + 3226.*2^16 + 25234. Scrambler seed= 0
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 16 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 a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
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 pm.50.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 PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.1027) * c0 + 0.1027 * c1 and (1-0.1227) * c0 + 0.1227 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.50.crd have also been modified
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 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 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: random-uniform
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: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.96973 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
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 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 1 1 ETHL C1 1.700
2 H CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 1 1 ETHL H11 1.090
3 H CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 1 1 ETHL H12 1.090
4 H CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 1 1 ETHL H13 1.090
5 C CHRM CT3 GM 0.744 0.011 0.197 -0.200 0.080 3.671 1 1 ETHL C2 1.700
6 H CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 1 1 ETHL H21 1.090
7 H CHRM HA 1.335 -0.352 -0.618 0.029 0.022 2.352 1 1 ETHL H22 1.090
8 H CHRM HA 1.037 1.012 0.432 0.081 0.022 2.352 1 1 ETHL H23 1.090
................................................................................................
9 C CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 2 2 ETHL C1 1.700
10 H CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 2 2 ETHL H11 1.090
11 H CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 2 2 ETHL H12 1.090
12 H CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 2 2 ETHL H13 1.090
13 C CHRM C GM 0.744 0.011 0.197 -0.187 0.110 3.564 2 2 ETHL C2 1.700
14 H CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 2 2 ETHL H21 1.090
15 O CHRM O 1.335 -0.352 -0.618 0.018 0.120 3.029 2 2 ETHL H22 1.520
16 H CHRM HA 1.037 1.012 0.432 0.079 0.022 2.352 2 2 ETHL H23 1.090
Centers of mass and total masses for the solute copies:
Center of mass: 0.00001 0.00000 -0.00000 Mass= 30.07012 a.m.u.
Center of mass: 0.44411 -0.11698 -0.20570 Mass= 45.06155 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: -0.0385 0.0127 0.0472 absolute value= 0.0622 A*electron Total charge= -0.0000 electron
Dipole moment components: -0.0460 0.0151 0.0564 absolute value= 0.0744 A*electron Total charge= -0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ETHL 1 - 8 -0.00000 2.15 2 ETHL 9 - 16 -0.00000 2.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
NSLV: Number of solvents= 500 Number of atoms= 1516
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= 1.814 A for atom 11
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: 0.23731233E+03 -.53536783E+01 0.22980727E+03 0.00000000E+00 0.12858738E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 0.12858738E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.30769486E+05 0.16344371E+02 -.30785830E+05
Solute-solvent energy terms: 0.24596E+01 (1/r**12) -0.75270E+01 (1/r**6) -0.28628E+00 (1/r) Solvent energy/molec= 0.460 kcal/mol
Full self test passed (is= 501 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=-.4411789E+04 <E>= -3679.38 Emn= -4421.3 ( 97K) Emx= 237.5 ( 0K) Us= -4.59 a=0.30 m= 315 MOV A
E0,E1= -0.503873E+01 -0.508213E+01 <E0>,<E1>=-0.4581066E+01-0.4606216E+01 <Us(12,6,1)>= 6.7826 -10.8000 -0.5762
N= 200000 E=-.4641557E+04 <E>= -4113.61 Emn= -4677.6 ( 183K) Emx= 237.5 ( 0K) Us= -4.99 a=0.29 m= 312 MOV A
E0,E1= -0.572627E+01 -0.568439E+01 <E0>,<E1>=-0.4993221E+01-0.4993210E+01 <Us(12,6,1)>= 6.7735 -11.3704 -0.3964
N= 300000 E=-.4696637E+04 <E>= -4304.78 Emn= -4750.5 ( 289K) Emx= 237.5 ( 0K) Us= -5.36 a=0.86 m= 0 MOV A
E0,E1= -0.598586E+01 -0.611080E+01 <E0>,<E1>=-0.5350891E+01-0.5371765E+01 <Us(12,6,1)>= 6.8292 -11.7294 -0.4611
N= 400000 E=-.4799573E+04 <E>= -4414.39 Emn= -4810.4 ( 396K) Emx= 237.5 ( 0K) Us= -5.44 a=0.28 m= 459 MOV R
E0,E1= -0.496031E+01 -0.494993E+01 <E0>,<E1>=-0.5431973E+01-0.5455840E+01 <Us(12,6,1)>= 7.0633 -12.0831 -0.4241
N= 500000 E=-.4747071E+04 <E>= -4483.60 Emn= -4810.4 ( 396K) Emx= 237.5 ( 0K) Us= -5.40 a=0.27 m= 487 MOV R
E0,E1= -0.322359E+01 -0.321862E+01 <E0>,<E1>=-0.5396316E+01-0.5410240E+01 <Us(12,6,1)>= 7.2811 -12.3463 -0.3380
N= 600000 E=-.4743487E+04 <E>= -4534.33 Emn= -4865.5 ( 539K) Emx= 237.5 ( 0K) Us= -5.33 a=0.85 m= 0 MOV R
E0,E1= -0.395238E+01 -0.401765E+01 <E0>,<E1>=-0.5324293E+01-0.5339635E+01 <Us(12,6,1)>= 7.6006 -12.6174 -0.3151
N= 700000 E=-.4854145E+04 <E>= -4571.60 Emn= -4865.5 ( 539K) Emx= 237.5 ( 0K) Us= -5.32 a=0.27 m= 232 MOV R
E0,E1= -0.534027E+01 -0.528573E+01 <E0>,<E1>=-0.5308395E+01-0.5324192E+01 <Us(12,6,1)>= 7.6251 -12.6653 -0.2761
N= 800000 E=-.4806875E+04 <E>= -4602.55 Emn= -4897.2 ( 770K) Emx= 237.5 ( 0K) Us= -5.31 a=0.27 m= 263 MOV A
E0,E1= -0.613526E+01 -0.628045E+01 <E0>,<E1>=-0.5303981E+01-0.5315105E+01 <Us(12,6,1)>= 7.5205 -12.5950 -0.2350
N= 900000 E=-.4810694E+04 <E>= -4624.67 Emn= -4897.2 ( 770K) Emx= 237.5 ( 0K) Us= -5.35 a=0.85 m= 0 MOV R
E0,E1= -0.606199E+01 -0.609440E+01 <E0>,<E1>=-0.5340026E+01-0.5355600E+01 <Us(12,6,1)>= 7.4680 -12.5850 -0.2308
N=1000000 E=-.4865637E+04 <E>= -4647.25 Emn= -4897.2 ( 770K) Emx= 237.5 ( 0K) Us= -5.36 a=0.27 m= 397 MOV R
E0,E1= -0.589346E+01 -0.588336E+01 <E0>,<E1>=-0.5356136E+01-0.5371045E+01 <Us(12,6,1)>= 7.2715 -12.4463 -0.1888
ENERGY RESULTS:
Total energy average= -4647.25064 kcal/mol
Standard deviation = 435.10992 Range= 5134.718 kcal/mol
Constant volume excess heat capacity= 2141.56 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.43940E+02 kcal/mol
Solute-solvent energy= -5.3636 SD= 1.0620 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.3365 SD= 1.06 kcal/mol Correlation coefficient= 0.99965
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.3388 kcal/mol
Solute-solvent energy contributions: 0.72715E+01 (1/r**12) -0.12446E+02 (1/r**6) -0.18878E+00 (1/r) kcal/mol
Pressure= 0.753488E+03 atm Virial sum= 0.395408E+03 kcal/mol/A Solute virial sum= 0.159605E-15 kcal/mol/A
Virial sum components= 0.106668E+03 0.115062E+03 0.173677E+03
Solute virial sum components: 0.186485E-16 0.197468E-15 -0.565115E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.660518E-02 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.828541E-02 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.14891E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -5.332713 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -5.396427 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.20512 (at Nmc= 248060) 0.44310 (at Nmc= 736144) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.102494E+01 0.978436E+00
The energy difference at the initial configuration= -0.042388 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12679
The solute has been perturbed 33333 times moved 28489 times
Maximum solvent acceptance rate= 0.667 at stepsize 0.03 max/2 at 0.21 max/3 at 0.29 max/5 at 0.37
Maximum of Pacc*|r| at |r|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.457
Testing for solvents not moved in 32 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 30 (for solvent 50)
The smallest, largest and mean solvent acceptance rates= 0.18254 0.41939 0.26613
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.232571 A ; 6.93917 degrees
The total displacement of the solvent system= 52.219116 A
The average solvent displacement square= 5.442786 A**2
The average total solvent displacement= 2.124106 A SD= 0.964862 A
The minimum and maximum total solvent displacements= 0.125014 5.978776 A
Average translational correlation between successive solvent moves= -0.16560
The acceptance-rate * average displacement**2= 0.015456 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.103734 A
Number of crossing to neighboring cells in the current run:
0 1351 1383 1141 1323 903 986 1075 926 614
767 1434 1379 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.95480 0.99919 ( -54.71 57.25 deg)
Average solvent orientational correlation between start and end= 0.33396 +/- 0.48395 ( 19.13 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4780E+02 0.8703E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1515E+02 0.1538E+02 0.1532E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.6541E+06 0.2483E+07 kcal/mol
The oldest position is 13335 configurations old for solvent 3 probability of getting stuck= 0.111E+00
Current number of blocks for error estimate calculation= 10
Energy Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 221.7778 block size= 100000 nup= 5 ndown= 5 nrun= 2 Uncorrelated
Energy 2*sd= 269.4639 block size= 200000 nup= 2 ndown= 3 nrun= 2 ???
Vir. sum Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 694.2582 block size= 100000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
Vir. sum 2*sd= 800.6129 block size= 200000 nup= 2 ndown= 3 nrun= 2 ???
e(E-E0) Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
e(E-E0) 2*sd= 0.0171 block size= 100000 nup= 5 ndown= 5 nrun= 8 Uncorrelated
e(E-E0) 2*sd= 0.0177 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 1000000 : <U>= -0.4647251E+04 <Uslt>= -0.5363590E+01
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.7271482E+01 -0.1244629E+02 -0.1887775E+00
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+* +
+o +
+ +
+ +
-0.3776E+04+ + 0.8221E+04
+ +
+ +
+ +
+ +
-0.3897E+04+ + 0.7538E+04
+ +
+ +
+ +
+ +
-0.4017E+04+ + 0.6854E+04
+ +
+ +
+ o +
+ +
-0.4138E+04+ + 0.6171E+04
+ +
+ +
+ +
+ +
-0.4259E+04+ + 0.5488E+04
+ +
+ +
+ o +
+ +
-0.4379E+04+ + 0.4804E+04
+ +
+ +
+ +
+ o +
-0.4500E+04+ + 0.4121E+04
+ +
+ * +
+ +
+ o +
-0.4621E+04+ + 0.3438E+04
+ +
+ o +
+ * +
+ +
-0.4741E+04+ o + 0.2754E+04
+ * * +
+ * o +
+ * * +
+ * o +
-0.4862E+04+ @+ 0.2071E+04
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ * +
+ * +
+ +
+ * +
0.9285E+00+ + 0.9285E+00
+ +
+ +
+ +
+ +
0.4724E+00+ + 0.4724E+00
+ +
+ +
+ +
+ +
0.1644E-01+ + 0.1644E-01
+ o +
+ +
+ +
+ +
-0.4396E+00+ + -0.4396E+00
+ *+
+ o +
+ o +
+ o o o o+
-0.8956E+00+ + -0.8956E+00
+ * +
+ o +
+ * +
+@ o +
-0.1352E+01+ + -0.1352E+01
+ +
+ +
+ +
+ * +
-0.1808E+01+ + -0.1808E+01
+ +
+ +
+ +
+ +
-0.2264E+01+ + -0.2264E+01
+ +
+ +
+ +
+ * +
-0.2720E+01+ + -0.2720E+01
+ +
+ +
+ +
+ +
-0.3176E+01+ * + -0.3176E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Checkpoint file is saved on file pm.50.ckp at Nmc= 1000000
+++++ Run number is incremented to 51
Current coordinates are saved on file pm.51.crd
Date: Tue May 25 14:30:18 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 28 seconds
MMC> Input line 27 : RMCK !Remove equilibration checkpoint file to save disk space
----- WARNING: Checkpoint file for run number 49 could not be removed
MMC> Input line 28 : !Production run
MMC> Input line 29 : RUNS 5000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.51.crd and the input file (read by the SLTA key)= 0.00000 A
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=51
Estimated memory use: over 1446.3 Mb
Checkpoint file=pm.51.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
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 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=28287.*2^48 + 36413.*2^32 + 59249.*2^16 + 27879. Scrambler seed= 27023
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 16 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 a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
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 pm.51.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 PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.1027) * c0 + 0.1027 * c1 and (1-0.1227) * c0 + 0.1227 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.51.crd have also been modified
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 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 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: random-uniform
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: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.96973 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 4
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
NSLV: Number of solvents= 500 Number of atoms= 1516
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.48698358E+04 -.58884112E+01 -.48768062E+04 0.00000000E+00 0.12858738E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 0.12858738E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.83105322E+03 0.45471564E+01 0.82650604E+03
Solute-solvent energy terms: 0.45643E+01 (1/r**12) -0.10788E+02 (1/r**6) 0.33555E+00 (1/r) Solvent energy/molec= -9.754 kcal/mol
Full self test passed (is= 501 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=-.4835981E+04 <E>= -4866.06 Emn= -4917.6 ( 74K) Emx= -4799.8 ( 17K) Us= -5.25 a=0.25 m= 114 MOV R
E0,E1= -0.577525E+01 -0.576627E+01 <E0>,<E1>=-0.5246667E+01-0.5260036E+01 <Us(12,6,1)>= 7.1520 -12.3792 -0.0262
N= 200000 E=-.4888908E+04 <E>= -4851.04 Emn= -4927.7 ( 198K) Emx= -4778.1 ( 134K) Us= -5.13 a=0.25 m= 215 MOV A
E0,E1= -0.580139E+01 -0.581146E+01 <E0>,<E1>=-0.5128661E+01-0.5138464E+01 <Us(12,6,1)>= 6.9670 -12.1544 0.0539
N= 300000 E=-.4929747E+04 <E>= -4860.04 Emn= -4951.4 ( 297K) Emx= -4778.1 ( 134K) Us= -5.21 a=0.87 m= 0 MOV A
E0,E1= -0.529823E+01 -0.517602E+01 <E0>,<E1>=-0.5205692E+01-0.5212656E+01 <Us(12,6,1)>= 6.3918 -11.6139 0.0129
N= 400000 E=-.4911940E+04 <E>= -4873.68 Emn= -4962.0 ( 325K) Emx= -4778.1 ( 134K) Us= -5.14 a=0.25 m= 459 MOV R
E0,E1= -0.423901E+01 -0.421311E+01 <E0>,<E1>=-0.5144040E+01-0.5144751E+01 <Us(12,6,1)>= 6.1565 -11.3394 0.0385
N= 500000 E=-.4925286E+04 <E>= -4877.01 Emn= -4962.0 ( 325K) Emx= -4778.1 ( 134K) Us= -5.11 a=0.25 m= 240 MOV A
E0,E1= -0.566710E+01 -0.564551E+01 <E0>,<E1>=-0.5115169E+01-0.5113294E+01 <Us(12,6,1)>= 5.9319 -11.0559 0.0098
N= 600000 E=-.4914527E+04 <E>= -4879.48 Emn= -4962.0 ( 325K) Emx= -4778.1 ( 134K) Us= -5.14 a=0.88 m= 0 MOV A
E0,E1= -0.617355E+01 -0.629958E+01 <E0>,<E1>=-0.5141096E+01-0.5144111E+01 <Us(12,6,1)>= 5.7704 -10.9121 -0.0009
N= 700000 E=-.4870593E+04 <E>= -4882.43 Emn= -4962.0 ( 325K) Emx= -4778.1 ( 134K) Us= -5.23 a=0.25 m= 127 MOV A
E0,E1= -0.559577E+01 -0.558364E+01 <E0>,<E1>=-0.5222263E+01-0.5230490E+01 <Us(12,6,1)>= 5.4735 -10.6736 -0.0262
N= 800000 E=-.4922608E+04 <E>= -4882.06 Emn= -4962.0 ( 325K) Emx= -4778.1 ( 134K) Us= -5.23 a=0.25 m= 140 MOV A
E0,E1= -0.568685E+01 -0.574262E+01 <E0>,<E1>=-0.5228572E+01-0.5239625E+01 <Us(12,6,1)>= 5.4191 -10.6165 -0.0367
N= 900000 E=-.4924110E+04 <E>= -4884.81 Emn= -4962.0 ( 325K) Emx= -4778.1 ( 134K) Us= -5.25 a=0.89 m= 0 MOV A
E0,E1= -0.586982E+01 -0.588304E+01 <E0>,<E1>=-0.5242622E+01-0.5254499E+01 <Us(12,6,1)>= 5.1928 -10.4125 -0.0288
N=1000000 E=-.4938189E+04 <E>= -4888.93 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.25 a=0.25 m= 471 MOV R
E0,E1= -0.470888E+01 -0.478091E+01 <E0>,<E1>=-0.5238689E+01-0.5252708E+01 <Us(12,6,1)>= 5.0051 -10.1995 -0.0512
ENERGY RESULTS:
Total energy average= -4888.93464 kcal/mol
Standard deviation = 32.99252 Range= 226.067 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= 0.54789E+01 kcal/mol
Solute-solvent energy= -5.2457 SD= 0.7569 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.2068 SD= 0.75 kcal/mol Correlation coefficient= 0.99901
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.2031 kcal/mol
Solute-solvent energy contributions: 0.50051E+01 (1/r**12) -0.10200E+02 (1/r**6) -0.51217E-01 (1/r) kcal/mol
Pressure= 0.303321E+03 atm Virial sum= 0.690878E+03 kcal/mol/A Solute virial sum= -0.607382E-15 kcal/mol/A
Virial sum components= 0.185775E+03 0.254365E+03 0.250738E+03
Solute virial sum components: -0.160673E-15 0.652676E-16 -0.511977E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.643066E-02 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.757593E-02 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.14007E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -5.226743 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -5.266450 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.15454 (at Nmc= 563003) 0.32425 (at Nmc= 697454) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.980798E+00 0.102155E+01
The energy difference at the initial configuration= 0.010100 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11073
The solute has been perturbed 33333 times moved 29724 times
Maximum solvent acceptance rate= 0.706 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.467 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 35 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 60 c= -0.1 10.1 3.2 Eb= -22.514 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 35 successive trys
Largest number of successive rejections= 36 (for solvent 60)
The smallest, largest and mean solvent acceptance rates= 0.14990 0.38165 0.25123
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.3 A
The average translational and rotational displacements per solvent step= 0.231047 A ; 6.89316 degrees
The total displacement of the solvent system= 37.931801 A
The average solvent displacement square= 2.871900 A**2
The average total solvent displacement= 1.524715 A SD= 0.739691 A
The minimum and maximum total solvent displacements= 0.205183 5.335343 A
Average translational correlation between successive solvent moves= -0.17625
The acceptance-rate * average displacement**2= 0.014551 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.099366 A
Number of crossing to neighboring cells in the current run:
0 2279 2350 2150 2574 1807 1946 2031 1968 1354
1469 2747 2798 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96851 0.99968 ( -55.49 57.28 deg)
Average solvent orientational correlation between start and end= 0.62980 +/- 0.34812 ( 36.08 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2721E+02 0.8633E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1560E+02 0.1526E+02 0.1552E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.3723E+06 0.2464E+07 kcal/mol
The oldest position is 15577 configurations old for solvent 60 probability of getting stuck= 0.466E-01
N=1100000 E=-.4838793E+04 <E>= -4889.02 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.29 a=0.25 m= 321 MOV R
E0,E1= -0.591357E+01 -0.603179E+01 <E0>,<E1>=-0.5279320E+01-0.5295333E+01 <Us(12,6,1)>= 4.9097 -10.1346 -0.0625
N=1200000 E=-.4873564E+04 <E>= -4887.01 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.30 a=0.90 m= 0 MOV A
E0,E1= -0.441763E+01 -0.445414E+01 <E0>,<E1>=-0.5287680E+01-0.5306080E+01 <Us(12,6,1)>= 4.8300 -10.0386 -0.0883
N=1300000 E=-.4871058E+04 <E>= -4886.85 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.31 a=0.25 m= 63 MOV R
E0,E1= -0.611811E+01 -0.617615E+01 <E0>,<E1>=-0.5296447E+01-0.5319077E+01 <Us(12,6,1)>= 4.7439 -9.9280 -0.1236
N=1400000 E=-.4842516E+04 <E>= -4885.68 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.30 a=0.25 m= 358 MOV R
E0,E1= -0.511644E+01 -0.516176E+01 <E0>,<E1>=-0.5285070E+01-0.5308866E+01 <Us(12,6,1)>= 4.6849 -9.8448 -0.1370
N=1500000 E=-.4899106E+04 <E>= -4886.24 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.30 a=0.90 m= 0 MOV A
E0,E1= -0.530437E+01 -0.532083E+01 <E0>,<E1>=-0.5289111E+01-0.5311362E+01 <Us(12,6,1)>= 4.5757 -9.7436 -0.1323
N=1600000 E=-.4882319E+04 <E>= -4887.22 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.30 a=0.25 m= 74 MOV R
E0,E1= -0.351072E+01 -0.350466E+01 <E0>,<E1>=-0.5290472E+01-0.5310703E+01 <Us(12,6,1)>= 4.5461 -9.7148 -0.1319
N=1700000 E=-.4891045E+04 <E>= -4887.27 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.31 a=0.25 m= 204 MOV R
E0,E1= -0.630848E+01 -0.639474E+01 <E0>,<E1>=-0.5301781E+01-0.5323298E+01 <Us(12,6,1)>= 4.5286 -9.6958 -0.1453
N=1800000 E=-.4877226E+04 <E>= -4888.30 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.33 a=0.90 m= 0 MOV A
E0,E1= -0.562415E+01 -0.565532E+01 <E0>,<E1>=-0.5316012E+01-0.5338203E+01 <Us(12,6,1)>= 4.5232 -9.6990 -0.1513
N=1900000 E=-.4855389E+04 <E>= -4887.54 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.34 a=0.25 m= 347 MOV R
E0,E1= -0.612801E+01 -0.614324E+01 <E0>,<E1>=-0.5329486E+01-0.5351702E+01 <Us(12,6,1)>= 4.4663 -9.6608 -0.1460
N=2000000 E=-.4918446E+04 <E>= -4887.46 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.36 a=0.25 m= 138 MOV R
E0,E1= -0.588407E+01 -0.584194E+01 <E0>,<E1>=-0.5344849E+01-0.5365417E+01 <Us(12,6,1)>= 4.4723 -9.6900 -0.1374
ENERGY RESULTS:
Total energy average= -4887.46446 kcal/mol
Standard deviation = 29.20890 Range= 226.067 kcal/mol
Constant volume excess heat capacity= 9.65 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54913E+01 kcal/mol
Solute-solvent energy= -5.3551 SD= 0.7362 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.3149 SD= 0.73 kcal/mol Correlation coefficient= 0.99904
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.3121 kcal/mol
Solute-solvent energy contributions: 0.44723E+01 (1/r**12) -0.96900E+01 (1/r**6) -0.13741E+00 (1/r) kcal/mol
Pressure= 0.204265E+03 atm Virial sum= 0.755895E+03 kcal/mol/A Solute virial sum= 0.365263E-16 kcal/mol/A
Virial sum components= 0.214022E+03 0.263310E+03 0.278562E+03
Solute virial sum components: 0.243781E-16 0.326443E-16 -0.204961E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.972399E-02 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.108342E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.20558E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -2.705763 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -2.759421 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.16091 (at Nmc= 1092543) 0.34173 (at Nmc= 1591164) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.975358E+00 0.102719E+01
The energy difference at the initial configuration= 0.010100 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22864
The solute has been perturbed 66666 times moved 60019 times
Maximum solvent acceptance rate= 0.700 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|= 0.210 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 29 (for solvent 334)
The smallest, largest and mean solvent acceptance rates= 0.18573 0.34240 0.25224
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.5 A
The average translational and rotational displacements per solvent step= 0.116101 A ; 3.45488 degrees
The total displacement of the solvent system= 55.370560 A
The average solvent displacement square= 6.119559 A**2
The average total solvent displacement= 2.246138 A SD= 1.036545 A
The minimum and maximum total solvent displacements= 0.273551 6.242527 A
Average translational correlation between successive solvent moves= -0.17458
The acceptance-rate * average displacement**2= 0.003691 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.050148 A
Number of crossing to neighboring cells in the current run:
0 3388 3437 3454 3842 2890 3045 3101 3140 2479
2542 3770 3762 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98995 0.99815 ( -56.72 57.19 deg)
Average solvent orientational correlation between start and end= 0.43543 +/- 0.48077 ( 24.95 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.9208E+01 0.4284E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7599E+01 0.7773E+01 0.7609E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1260E+06 0.1223E+07 kcal/mol
The oldest position is 18895 configurations old for solvent 334 probability of getting stuck= 0.796E-02
N=2100000 E=-.4893631E+04 <E>= -4887.64 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.37 a=0.90 m= 0 MOV R
E0,E1= -0.571234E+01 -0.577219E+01 <E0>,<E1>=-0.5356911E+01-0.5378665E+01 <Us(12,6,1)>= 4.5236 -9.7562 -0.1351
N=2200000 E=-.4874736E+04 <E>= -4887.25 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.40 a=0.25 m= 444 MOV R
E0,E1= -0.576901E+01 -0.590298E+01 <E0>,<E1>=-0.5386087E+01-0.5411017E+01 <Us(12,6,1)>= 4.5618 -9.7998 -0.1606
N=2300000 E=-.4883603E+04 <E>= -4887.41 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.41 a=0.25 m= 355 MOV R
E0,E1= -0.561864E+01 -0.557641E+01 <E0>,<E1>=-0.5395781E+01-0.5422132E+01 <Us(12,6,1)>= 4.6033 -9.8423 -0.1700
N=2400000 E=-.4933351E+04 <E>= -4887.90 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.42 a=0.90 m= 0 MOV A
E0,E1= -0.610260E+01 -0.613435E+01 <E0>,<E1>=-0.5403602E+01-0.5429925E+01 <Us(12,6,1)>= 4.6066 -9.8524 -0.1710
N=2500000 E=-.4890130E+04 <E>= -4887.92 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.43 a=0.25 m= 54 MOV R
E0,E1= -0.632687E+01 -0.626226E+01 <E0>,<E1>=-0.5415335E+01-0.5440279E+01 <Us(12,6,1)>= 4.6512 -9.9063 -0.1727
N=2600000 E=-.4872913E+04 <E>= -4887.11 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.42 a=0.25 m= 477 MOV R
E0,E1= -0.631444E+01 -0.635209E+01 <E0>,<E1>=-0.5411675E+01-0.5435101E+01 <Us(12,6,1)>= 4.7539 -10.0045 -0.1728
N=2700000 E=-.4935822E+04 <E>= -4887.86 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.42 a=0.89 m= 0 MOV A
E0,E1= -0.603441E+01 -0.611084E+01 <E0>,<E1>=-0.5409009E+01-0.5432234E+01 <Us(12,6,1)>= 4.8349 -10.0892 -0.1663
N=2800000 E=-.4901402E+04 <E>= -4888.40 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.41 a=0.25 m= 134 MOV R
E0,E1= -0.542628E+01 -0.547098E+01 <E0>,<E1>=-0.5394789E+01-0.5418396E+01 <Us(12,6,1)>= 4.9212 -10.1669 -0.1609
N=2900000 E=-.4839539E+04 <E>= -4888.34 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.40 a=0.25 m= 429 MOV A
E0,E1= -0.600738E+01 -0.594171E+01 <E0>,<E1>=-0.5389379E+01-0.5412765E+01 <Us(12,6,1)>= 4.9638 -10.2066 -0.1582
N=3000000 E=-.4883190E+04 <E>= -4886.97 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.40 a=0.89 m= 0 MOV A
E0,E1= -0.695235E+01 -0.691889E+01 <E0>,<E1>=-0.5383976E+01-0.5406270E+01 <Us(12,6,1)>= 5.1066 -10.3313 -0.1705
ENERGY RESULTS:
Total energy average= -4886.96771 kcal/mol
Standard deviation = 28.94622 Range= 226.067 kcal/mol
Constant volume excess heat capacity= 9.48 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.54913E+01 kcal/mol
Solute-solvent energy= -5.3951 SD= 0.8108 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.3662 SD= 0.81 kcal/mol Correlation coefficient= 0.99906
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.3665 kcal/mol
Solute-solvent energy contributions: 0.51066E+01 (1/r**12) -0.10331E+02 (1/r**6) -0.17046E+00 (1/r) kcal/mol
Pressure= 0.207645E+03 atm Virial sum= 0.753676E+03 kcal/mol/A Solute virial sum= -0.459037E-17 kcal/mol/A
Virial sum components= 0.219490E+03 0.268683E+03 0.265502E+03
Solute virial sum components: -0.347590E-17 -0.409231E-17 0.297784E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.105019E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.117823E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.22284E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -1.809075 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -1.842876 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.18925 (at Nmc= 2077294) 0.34173 (at Nmc= 1591164) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.974077E+00 0.102884E+01
The energy difference at the initial configuration= 0.010100 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34671
The solute has been perturbed 100000 times moved 88794 times
Maximum solvent acceptance rate= 0.712 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|= 0.210 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 30 (for solvent 477)
The smallest, largest and mean solvent acceptance rates= 0.19912 0.32022 0.25271
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.8 A
The average translational and rotational displacements per solvent step= 0.077351 A ; 2.30341 degrees
The total displacement of the solvent system= 65.151398 A
The average solvent displacement square= 8.472466 A**2
The average total solvent displacement= 2.670726 A SD= 1.157449 A
The minimum and maximum total solvent displacements= 0.200076 7.328540 A
Average translational correlation between successive solvent moves= -0.17339
The acceptance-rate * average displacement**2= 0.001639 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.033462 A
Number of crossing to neighboring cells in the current run:
0 4471 4650 4730 5056 3759 3855 4139 4003 3968
4401 4783 4950 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99605 0.99979 ( -57.07 57.28 deg)
Average solvent orientational correlation between start and end= 0.28780 +/- 0.53843 ( 16.49 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1191E+02 0.2867E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5114E+01 0.5137E+01 0.5121E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1630E+06 0.8182E+06 kcal/mol
The oldest position is 17553 configurations old for solvent 477 probability of getting stuck= 0.139E-01
N=3100000 E=-.4898420E+04 <E>= -4887.07 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.41 a=0.25 m= 313 MOV A
E0,E1= -0.597365E+01 -0.608860E+01 <E0>,<E1>=-0.5394766E+01-0.5417032E+01 <Us(12,6,1)>= 5.1559 -10.3877 -0.1741
N=3200000 E=-.4886084E+04 <E>= -4887.52 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.41 a=0.25 m= 228 MOV A
E0,E1= -0.316696E+01 -0.323217E+01 <E0>,<E1>=-0.5395707E+01-0.5418093E+01 <Us(12,6,1)>= 5.2429 -10.4759 -0.1739
N=3300000 E=-.4956618E+04 <E>= -4888.01 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.40 a=0.88 m= 0 MOV R
E0,E1= -0.512971E+01 -0.508659E+01 <E0>,<E1>=-0.5384785E+01-0.5406336E+01 <Us(12,6,1)>= 5.3699 -10.6004 -0.1651
N=3400000 E=-.4897729E+04 <E>= -4888.96 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.41 a=0.25 m= 408 MOV R
E0,E1= -0.663183E+01 -0.665941E+01 <E0>,<E1>=-0.5403957E+01-0.5425331E+01 <Us(12,6,1)>= 5.4118 -10.6635 -0.1630
N=3500000 E=-.4901982E+04 <E>= -4889.59 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.43 a=0.25 m= 255 MOV R
E0,E1= -0.475665E+01 -0.471966E+01 <E0>,<E1>=-0.5417334E+01-0.5438504E+01 <Us(12,6,1)>= 5.4637 -10.7310 -0.1606
N=3600000 E=-.4896232E+04 <E>= -4889.64 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.44 a=0.88 m= 0 MOV A
E0,E1= -0.594467E+01 -0.593229E+01 <E0>,<E1>=-0.5426962E+01-0.5448280E+01 <Us(12,6,1)>= 5.4890 -10.7647 -0.1619
N=3700000 E=-.4913042E+04 <E>= -4890.27 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.45 a=0.25 m= 340 MOV R
E0,E1= -0.637597E+01 -0.635152E+01 <E0>,<E1>=-0.5443145E+01-0.5464677E+01 <Us(12,6,1)>= 5.5102 -10.7895 -0.1746
N=3800000 E=-.4924443E+04 <E>= -4890.69 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.48 a=0.25 m= 256 MOV R
E0,E1= -0.654035E+01 -0.659504E+01 <E0>,<E1>=-0.5468148E+01-0.5490730E+01 <Us(12,6,1)>= 5.5202 -10.8085 -0.1911
N=3900000 E=-.4894703E+04 <E>= -4890.95 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.49 a=0.88 m= 0 MOV A
E0,E1= -0.591219E+01 -0.590191E+01 <E0>,<E1>=-0.5478918E+01-0.5501410E+01 <Us(12,6,1)>= 5.5467 -10.8465 -0.1904
N=4000000 E=-.4837752E+04 <E>= -4890.82 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.51 a=0.25 m= 500 MOV R
E0,E1= -0.573353E+01 -0.576577E+01 <E0>,<E1>=-0.5497693E+01-0.5520681E+01 <Us(12,6,1)>= 5.5693 -10.8885 -0.1900
ENERGY RESULTS:
Total energy average= -4890.82035 kcal/mol
Standard deviation = 28.30463 Range= 226.067 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= 0.56029E+01 kcal/mol
Solute-solvent energy= -5.5092 SD= 0.8745 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.4846 SD= 0.88 kcal/mol Correlation coefficient= 0.99924
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.4876 kcal/mol
Solute-solvent energy contributions: 0.55693E+01 (1/r**12) -0.10888E+02 (1/r**6) -0.19001E+00 (1/r) kcal/mol
Pressure= 0.264737E+03 atm Virial sum= 0.716203E+03 kcal/mol/A Solute virial sum= -0.538659E-17 kcal/mol/A
Virial sum components= 0.221202E+03 0.245641E+03 0.249360E+03
Solute virial sum components: 0.225216E-17 0.962072E-18 -0.860082E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.108730E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.121055E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.22978E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -1.453541 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -1.472223 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.20518 (at Nmc= 3721446) 0.34173 (at Nmc= 1591164) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.973467E+00 0.102940E+01
The energy difference at the initial configuration= 0.010100 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46183
The solute has been perturbed 133333 times moved 117421 times
Maximum solvent acceptance rate= 0.689 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|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.314
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 37 c= -2.4 9.8 -2.9 Eb= -25.237 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 34 successive trys
Largest number of successive rejections= 45 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.20184 0.30923 0.25220
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.3 A
The average translational and rotational displacements per solvent step= 0.057350 A ; 1.70968 degrees
The total displacement of the solvent system= 75.862167 A
The average solvent displacement square= 11.487162 A**2
The average total solvent displacement= 3.110970 A SD= 1.345000 A
The minimum and maximum total solvent displacements= 0.441062 7.539861 A
Average translational correlation between successive solvent moves= -0.17421
The acceptance-rate * average displacement**2= 0.000898 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.024752 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.28718E-05 0.26838E-05 0.30147E-05
Number of crossing to neighboring cells in the current run:
0 6015 5999 5688 5988 4910 4960 5150 4965 5428
5871 6168 6219 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99357 0.99883 ( -56.93 57.23 deg)
Average solvent orientational correlation between start and end= 0.23486 +/- 0.53729 ( 13.46 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1022E+02 0.2169E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3825E+01 0.3916E+01 0.3890E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1399E+06 0.6190E+06 kcal/mol
The oldest position is 22410 configurations old for solvent 37 probability of getting stuck= 0.105E-02
N=4100000 E=-.4884185E+04 <E>= -4890.37 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.51 a=0.25 m= 392 MOV R
E0,E1= -0.662385E+01 -0.664177E+01 <E0>,<E1>=-0.5501262E+01-0.5523188E+01 <Us(12,6,1)>= 5.6034 -10.9341 -0.1816
N=4200000 E=-.4888150E+04 <E>= -4890.07 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.51 a=0.88 m= 0 MOV A
E0,E1= -0.472463E+01 -0.468224E+01 <E0>,<E1>=-0.5501021E+01-0.5521594E+01 <Us(12,6,1)>= 5.6801 -11.0162 -0.1752
N=4300000 E=-.4888254E+04 <E>= -4889.82 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.51 a=0.25 m= 201 MOV R
E0,E1= -0.432144E+01 -0.423601E+01 <E0>,<E1>=-0.5495721E+01-0.5515852E+01 <Us(12,6,1)>= 5.7470 -11.0793 -0.1736
N=4400000 E=-.4869504E+04 <E>= -4889.95 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.50 a=0.25 m= 374 MOV A
E0,E1= -0.586868E+01 -0.584761E+01 <E0>,<E1>=-0.5491248E+01-0.5510366E+01 <Us(12,6,1)>= 5.8326 -11.1615 -0.1718
N=4500000 E=-.4865434E+04 <E>= -4890.05 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.50 a=0.88 m= 0 MOV A
E0,E1= -0.519990E+01 -0.522773E+01 <E0>,<E1>=-0.5492673E+01-0.5511761E+01 <Us(12,6,1)>= 5.9284 -11.2488 -0.1818
N=4600000 E=-.4896557E+04 <E>= -4890.37 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.49 a=0.25 m= 135 MOV A
E0,E1= -0.542848E+01 -0.543107E+01 <E0>,<E1>=-0.5485526E+01-0.5504212E+01 <Us(12,6,1)>= 6.0117 -11.3274 -0.1792
N=4700000 E=-.4879700E+04 <E>= -4890.20 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.50 a=0.25 m= 379 MOV R
E0,E1= -0.610558E+01 -0.616142E+01 <E0>,<E1>=-0.5488203E+01-0.5507269E+01 <Us(12,6,1)>= 6.0800 -11.3985 -0.1792
N=4800000 E=-.4876588E+04 <E>= -4889.85 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.50 a=0.87 m= 0 MOV A
E0,E1= -0.689153E+01 -0.698545E+01 <E0>,<E1>=-0.5495339E+01-0.5514106E+01 <Us(12,6,1)>= 6.1115 -11.4390 -0.1772
N=4900000 E=-.4854235E+04 <E>= -4889.22 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.52 a=0.25 m= 470 MOV R
E0,E1= -0.651450E+01 -0.662130E+01 <E0>,<E1>=-0.5506850E+01-0.5526799E+01 <Us(12,6,1)>= 6.1023 -11.4339 -0.1853
N=5000000 E=-.4859468E+04 <E>= -4888.81 Emn= -5004.2 ( 931K) Emx= -4778.1 ( 134K) Us= -5.52 a=0.25 m= 226 MOV A
E0,E1= -0.412565E+01 -0.406978E+01 <E0>,<E1>=-0.5511299E+01-0.5532098E+01 <Us(12,6,1)>= 6.0840 -11.4146 -0.1911
ENERGY RESULTS:
Total energy average= -4888.80790 kcal/mol
Standard deviation = 27.94619 Range= 226.067 kcal/mol
Constant volume excess heat capacity= 8.83 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.62825E+01 kcal/mol
Solute-solvent energy= -5.5217 SD= 0.8930 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.4971 SD= 0.89 kcal/mol Correlation coefficient= 0.99931
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.5001 kcal/mol
Solute-solvent energy contributions: 0.60840E+01 (1/r**12) -0.11415E+02 (1/r**6) -0.19115E+00 (1/r) kcal/mol
Pressure= 0.284849E+03 atm Virial sum= 0.703002E+03 kcal/mol/A Solute virial sum= -0.116352E-16 kcal/mol/A
Virial sum components= 0.225911E+03 0.237192E+03 0.239899E+03
Solute virial sum components: -0.799942E-17 -0.187034E-17 -0.176547E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.973297E-02 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.110568E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.20790E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -1.117573 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -1.112249 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.20518 (at Nmc= 3721446) 0.38422 (at Nmc= 4051284) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.975343E+00 0.102758E+01
The energy difference at the initial configuration= 0.010100 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57864
The solute has been perturbed 166666 times moved 145694 times
Maximum solvent acceptance rate= 0.709 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|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 70 c= 13.7 -4.5 0.4 Eb= -16.710 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 41 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 41 (for solvent 70)
The smallest, largest and mean solvent acceptance rates= 0.20686 0.30691 0.25219
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.0 A
The average translational and rotational displacements per solvent step= 0.046214 A ; 1.37454 degrees
The total displacement of the solvent system= 84.737350 A
The average solvent displacement square= 14.332171 A**2
The average total solvent displacement= 3.472256 A SD= 1.508512 A
The minimum and maximum total solvent displacements= 0.111981 8.687407 A
Average translational correlation between successive solvent moves= -0.17483
The acceptance-rate * average displacement**2= 0.000583 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.019922 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.28651E-05 0.27375E-05 0.28450E-05
Number of crossing to neighboring cells in the current run:
0 7122 7215 6746 7024 6072 5901 5825 5619 6633
7071 7196 7171 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97562 0.99946 ( -55.90 57.27 deg)
Average solvent orientational correlation between start and end= 0.17800 +/- 0.56016 ( 10.20 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1009E+02 0.1714E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3032E+01 0.3072E+01 0.3162E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1381E+06 0.4892E+06 kcal/mol
The oldest position is 17776 configurations old for solvent 256 probability of getting stuck= 0.142E-01
Current number of blocks for error estimate calculation= 50
Energy Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 5.0984 block size= 100000 nup= 25 ndown= 25 nrun= 19 >>>
Energy 2*sd= 6.2693 block size= 200000 nup= 12 ndown= 13 nrun= 15 Uncorrelated
Energy 2*sd= 5.1666 block size= 400000 nup= 6 ndown= 6 nrun= 7 Uncorrelated
Energy 2*sd= 6.3588 block size= 800000 nup= 3 ndown= 3 nrun= 5 ???
Energy 2*sd= 4.6649 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 53.5492 block size= 100000 nup= 25 ndown= 25 nrun= 22 >>>
Vir. sum 2*sd= 61.8098 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
Vir. sum 2*sd= 54.3242 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Vir. sum 2*sd= 72.5464 block size= 800000 nup= 3 ndown= 3 nrun= 2 ???
Vir. sum 2*sd= 88.4740 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
e(E-E0) Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
e(E-E0) 2*sd= 0.0064 block size= 100000 nup= 25 ndown= 25 nrun= 20 >>>
e(E-E0) 2*sd= 0.0082 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
e(E-E0) 2*sd= 0.0090 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
e(E-E0) 2*sd= 0.0101 block size= 800000 nup= 3 ndown= 3 nrun= 5 ???
e(E-E0) 2*sd= 0.0063 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.4888808E+04 <Uslt>= -0.5521700E+01
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.6084004E+01 -0.1141456E+02 -0.1911473E+00
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ * o +
+ +
+ +
+ +
-0.4843E+04+ + 0.1447E+02
+ +
+ +
+ o * +
+ +
-0.4853E+04+ + 0.1347E+02
+ +
+ +
+ o +
+ * +
-0.4862E+04+ + 0.1247E+02
+ o +
+ * +
+* o * +
+ o o *+
-0.4871E+04+ * + 0.1147E+02
+ * +
+ o o * * +
+ o +
+ * o o * +
-0.4881E+04+ * o * * + 0.1047E+02
+ * +
+ o o +
+ * o * * +
+ o o * +
-0.4890E+04+ * o * + 0.9475E+01
+ * * @ * o * o o +
+ * o o o o o @ o o o +
+ * o o o o o o o o o o * +
+ @ o o o o+
-0.4899E+04+ o o + 0.8477E+01
+ * * * +
+ * * * +
+ * +
+ * * * +
-0.4908E+04+ * * + 0.7478E+01
+ +
+ * +
+ * +
+ * +
-0.4918E+04+ + 0.6480E+01
+ +
+ * +
+ +
+ +
-0.4927E+04+o * + 0.5481E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ +
+ * +
+ +
+ +
0.1222E+01+ + 0.1222E+01
+ * +
+ * +
+ * +
+ * +
0.5702E+00+ * + 0.5702E+00
+ * * * +
+ * +
+ * +
+ o +
-0.8141E-01+ * o * * * + -0.8141E-01
+ o +
+ * * +
+ o o +
+ o o o +
-0.7331E+00+@ o * + -0.7331E+00
+ o * * +
+ * o * * o @ o o o +
+ o o o o * o o o o o o+
+ o o * o o o o o o o o o +
-0.1385E+01+ * o @ * * + -0.1385E+01
+ * +
+ * +
+ * * * +
+ * * +
-0.2036E+01+ * * + -0.2036E+01
+ * * +
+ * * +
+ +
+ +
-0.2688E+01+ + -0.2688E+01
+ +
+ * +
+ * +
+ *+
-0.3340E+01+ + -0.3340E+01
+ +
+ +
+ * +
+ * +
-0.3991E+01+ + -0.3991E+01
+ +
+ +
+ +
+ +
-0.4643E+01+ * + -0.4643E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.1600E+02+ + 0.8000E+00
+ +
+ +
+ +
+ +
0.1400E+02+ *+ 0.7000E+00
+ +
+ +
+ +
+o +
0.1200E+02+ + 0.6000E+00
+ +
+ * +
+ +
+ +
0.1000E+02+ + 0.5000E+00
+ +
+ +
+ +
+ o * +
0.8000E+01+ + 0.4000E+00
+ +
+ +
+ +
+ +
0.6000E+01+ * + 0.3000E+00
+ o +
+ +
+ +
+ o +
0.4000E+01+ + 0.2000E+00
+ +
+ o+
+* +
+ +
0.2000E+01+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+07 0.140E+07 0.181E+07 0.221E+07 0.262E+07 0.302E+07 0.342E+07 0.383E+07 0.423E+07 0.464E+07 0.504E+07
Checkpoint file is saved on file pm.51.ckp at Nmc= 5000000
+++++ Run number is incremented to 52
Current coordinates are saved on file pm.52.crd
Date: Tue May 25 14:32:44 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 2 minutes, 51 seconds
Checkpoint file was saved after running 0 days 0 hours and 2 minutes
----- WARNING: Checkpoint file saving interval is too short ( 2.9 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 30 : WCNF ASCI UNCH 60
----- WARNING: coordinate fiile already exists - saved as version 2
MMC> Input line 31 : FILE pm 60
----- WARNING: New file name root was read: pm - all open files are closed
MMC> Input line 32 : !New coupling parameter - lambda=0.5
MMC> Input line 33 : FREE PMLI CCMX
MMC> Input line 35 : !Restore solute to original initial and final state
MMC> Input line 36 : SLTA SMPL MMC FILE 16 16 8 16 1
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 1
MMC> Input line 37 : !Read starting config from disk to prepare the new
MMC> Input line 38 : !initial and final states
MMC> Input line 39 : CNFG READ ASCI NOFX
+++++ Solute coordinates c0,c1 on file pm.60.crd have been permanently modified to
(1-19.3649) * c0 + 19.3649 * c1 and (1-20.3649) * c0 + 20.3649 * c1
with the assumption that the solute coordinates c0,c1 on file pm.60.crd have been already previously modified to
(1- 0.1027) * c0 + 0.1027 * c1 and (1- 0.1227) * + 0.1227 * c1
MMC> Input line 40 : !Equilibrate
MMC> Input line 41 : RUNS 1000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.60.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 373 was reset into the cell (COM= -5.97527 13.54267 2.66635)
----- WARNING: Solvent 441 was reset into the cell (COM= -9.88518 -5.50132 -9.69041)
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=60
Estimated memory use: over 1446.3 Mb
Checkpoint file=pm.60.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 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=34765.*2^48 + 10679.*2^32 + 26572.*2^16 + 44197. Scrambler seed= 12045
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 16 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 a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
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 pm.60.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 PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.4900) * c0 + 0.4900 * c1 and (1-0.5100) * c0 + 0.5100 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.60.crd have also been modified
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 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 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: random-uniform
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: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.96973 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
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 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 1 1 ETHL C1 1.700
2 H CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 1 1 ETHL H11 1.090
3 H CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 1 1 ETHL H12 1.090
4 H CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 1 1 ETHL H13 1.090
5 C CHRM CT3 GM 0.744 0.011 0.197 0.063 0.080 3.671 1 1 ETHL C2 1.700
6 H CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 1 1 ETHL H21 1.090
7 H CHRM HA 1.335 -0.352 -0.618 -0.199 0.022 2.352 1 1 ETHL H22 1.090
8 H CHRM HA 1.037 1.012 0.432 0.046 0.022 2.352 1 1 ETHL H23 1.090
................................................................................................
9 C CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 2 2 ETHL C1 1.700
10 H CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 2 2 ETHL H11 1.090
11 H CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 2 2 ETHL H12 1.090
12 H CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 2 2 ETHL H13 1.090
13 C CHRM C GM 0.744 0.011 0.197 0.077 0.110 3.564 2 2 ETHL C2 1.700
14 H CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 2 2 ETHL H21 1.090
15 O CHRM O 1.335 -0.352 -0.618 -0.211 0.120 3.029 2 2 ETHL H22 1.520
16 H CHRM HA 1.037 1.012 0.432 0.044 0.022 2.352 2 2 ETHL H23 1.090
Centers of mass and total masses for the solute copies:
Center of mass: 0.00001 0.00000 -0.00000 Mass= 30.07012 a.m.u.
Center of mass: 0.44411 -0.11698 -0.20570 Mass= 45.06155 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: -0.1837 0.0605 0.2254 absolute value= 0.2970 A*electron Total charge= -0.0000 electron
Dipole moment components: -0.1912 0.0630 0.2346 absolute value= 0.3091 A*electron Total charge= -0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ETHL 1 - 8 -0.00000 2.15 2 ETHL 9 - 16 -0.00000 2.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
NSLV: Number of solvents= 500 Number of atoms= 1516
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= 1.814 A for atom 11
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.48576850E+04 -.73152396E+01 -.48452764E+04 0.00000000E+00 -.50934734E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.50934735E+01 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.79417847E+03 -.85478993E+01 0.80272638E+03
Solute-solvent energy terms: 0.61694E+01 (1/r**12) -0.11377E+02 (1/r**6) -0.21081E+01 (1/r) Solvent energy/molec= -9.691 kcal/mol
Full self test passed (is= 501 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=-.4942029E+04 <E>= -4913.82 Emn= -4970.0 ( 86K) Emx= -4847.6 ( 0K) Us= -7.23 a=0.26 m= 196 MOV R
E0,E1= -0.828259E+01 -0.839416E+01 <E0>,<E1>=-0.7191467E+01-0.7266102E+01 <Us(12,6,1)>= 4.4939 -10.0522 -1.6705
N= 200000 E=-.4902612E+04 <E>= -4916.90 Emn= -4972.8 ( 102K) Emx= -4847.6 ( 0K) Us= -6.82 a=0.26 m= 254 MOV R
E0,E1= -0.330609E+01 -0.333656E+01 <E0>,<E1>=-0.6788595E+01-0.6848354E+01 <Us(12,6,1)>= 5.3262 -10.9255 -1.2191
N= 300000 E=-.4962714E+04 <E>= -4923.28 Emn= -4981.9 ( 296K) Emx= -4847.6 ( 0K) Us= -6.84 a=0.89 m= 0 MOV R
E0,E1= -0.757665E+01 -0.767910E+01 <E0>,<E1>=-0.6805791E+01-0.6869188E+01 <Us(12,6,1)>= 5.0941 -10.6395 -1.2921
N= 400000 E=-.4971373E+04 <E>= -4935.41 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.20 a=0.26 m= 332 MOV R
E0,E1= -0.908077E+01 -0.924255E+01 <E0>,<E1>=-0.7161001E+01-0.7239682E+01 <Us(12,6,1)>= 4.7079 -10.2497 -1.6586
N= 500000 E=-.4922574E+04 <E>= -4935.91 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.33 a=0.26 m= 6 MOV R
E0,E1= -0.689610E+01 -0.702143E+01 <E0>,<E1>=-0.7283136E+01-0.7372237E+01 <Us(12,6,1)>= 4.6493 -10.0587 -1.9183
N= 600000 E=-.4945777E+04 <E>= -4936.75 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.31 a=0.90 m= 0 MOV A
E0,E1= -0.641837E+01 -0.646309E+01 <E0>,<E1>=-0.7265982E+01-0.7354830E+01 <Us(12,6,1)>= 4.3744 -9.8176 -1.8672
N= 700000 E=-.4936279E+04 <E>= -4934.97 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.49 a=0.25 m= 436 MOV A
E0,E1= -0.757564E+01 -0.767094E+01 <E0>,<E1>=-0.7441927E+01-0.7537165E+01 <Us(12,6,1)>= 4.3148 -9.7865 -2.0178
N= 800000 E=-.4903864E+04 <E>= -4934.36 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.41 a=0.25 m= 74 MOV R
E0,E1= -0.581264E+01 -0.582660E+01 <E0>,<E1>=-0.7367998E+01-0.7459576E+01 <Us(12,6,1)>= 4.3599 -9.8310 -1.9427
N= 900000 E=-.4928167E+04 <E>= -4931.65 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.34 a=0.90 m= 0 MOV A
E0,E1= -0.768995E+01 -0.778257E+01 <E0>,<E1>=-0.7299068E+01-0.7387592E+01 <Us(12,6,1)>= 4.2465 -9.7605 -1.8293
N=1000000 E=-.4904647E+04 <E>= -4930.73 Emn= -5030.5 ( 357K) Emx= -4847.6 ( 0K) Us= -7.28 a=0.25 m= 427 MOV R
E0,E1= -0.682159E+01 -0.689595E+01 <E0>,<E1>=-0.7237797E+01-0.7323734E+01 <Us(12,6,1)>= 4.2361 -9.7783 -1.7386
ENERGY RESULTS:
Total energy average= -4930.73107 kcal/mol
Standard deviation = 27.34453 Range= 182.970 kcal/mol
Constant volume excess heat capacity= 8.46 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.65029E+01 kcal/mol
Solute-solvent energy= -7.2808 SD= 1.2014 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -7.2290 SD= 1.17 kcal/mol Correlation coefficient= 0.99584
Solute solvent energy with inscribed sphere cutoff reweighted average= -7.1740 kcal/mol
Solute-solvent energy contributions: 0.42361E+01 (1/r**12) -0.97783E+01 (1/r**6) -0.17386E+01 (1/r) kcal/mol
Pressure= 0.195870E+03 atm Virial sum= 0.761404E+03 kcal/mol/A Solute virial sum= -0.235910E-15 kcal/mol/A
Virial sum components= 0.292029E+03 0.233481E+03 0.235894E+03
Solute virial sum components: -0.362969E-16 -0.161633E-15 -0.379805E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.425316E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.434059E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.85937E-01
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -7.198080 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -7.365213 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.22946 (at Nmc= 440373) 0.07857 (at Nmc= 160146) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.100573E+01 0.995777E+00
The energy difference at the initial configuration= -0.091824 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11468
The solute has been perturbed 33333 times moved 30115 times
Maximum solvent acceptance rate= 0.635 at stepsize 0.04 max/2 at 0.21 max/3 at 0.29 max/5 at 0.37
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.295
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 25 (for solvent 383)
The smallest, largest and mean solvent acceptance rates= 0.15833 0.39192 0.25278
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.9 A
The average translational and rotational displacements per solvent step= 0.230815 A ; 6.88591 degrees
The total displacement of the solvent system= 41.156425 A
The average solvent displacement square= 3.380941 A**2
The average total solvent displacement= 1.657873 A SD= 0.795234 A
The minimum and maximum total solvent displacements= 0.114478 4.896713 A
Average translational correlation between successive solvent moves= -0.17183
The acceptance-rate * average displacement**2= 0.014622 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.100145 A
Number of crossing to neighboring cells in the current run:
0 8318 8492 8029 8271 6816 6721 7054 6968 8053
8122 8413 8487 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.86672 0.99912 ( -49.66 57.25 deg)
Average solvent orientational correlation between start and end= 0.66160 +/- 0.32099 ( 37.91 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2153E+02 0.8657E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1532E+02 0.1546E+02 0.1541E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2947E+06 0.2470E+07 kcal/mol
The oldest position is 15364 configurations old for solvent 383 probability of getting stuck= 0.581E-01
Current number of blocks for error estimate calculation= 10
Energy Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 11.1843 block size= 100000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Energy 2*sd= 14.3386 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Vir. sum Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 157.1574 block size= 100000 nup= 5 ndown= 5 nrun= 2 Uncorrelated
Vir. sum 2*sd= 229.9692 block size= 200000 nup= 2 ndown= 3 nrun= 2 ???
e(E-E0) Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
e(E-E0) 2*sd= 0.0171 block size= 100000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
e(E-E0) 2*sd= 0.0171 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 1000000 : <U>= -0.4930731E+04 <Uslt>= -0.7280765E+01
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.4236092E+01 -0.9778285E+01 -0.1738572E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ o * +
+ +
+ +
+ +
-0.4915E+04+* + 0.1136E+02
+ +
+ +
+ +
+ * +
-0.4921E+04+ + 0.1059E+02
+ o *+
+ +
+ * +
+ +
-0.4928E+04+ o + 0.9821E+01
+ +
+ * +
+ o +
+ +
-0.4934E+04+ + 0.9050E+01
+ +
+ * +
+ * o +
+ o o+
-0.4941E+04+ + 0.8279E+01
+ * +
+ +
+ +
+ +
-0.4947E+04+ + 0.7508E+01
+ +
+ +
+ +
+ +
-0.4953E+04+ + 0.6737E+01
+ +
+ +
+ +
+ o +
-0.4960E+04+ + 0.5966E+01
+ +
+ +
+ +
+ +
-0.4966E+04+ + 0.5195E+01
+o +
+ +
+ +
+ +
-0.4972E+04+ o * + 0.4424E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ * +
+ +
+ +
+ +
-0.2610E+01+ + -0.2610E+01
+ +
+ +
+ +
+ +
-0.3067E+01+ o + -0.3067E+01
+ *+
+ o * +
+ * +
+ +
-0.3524E+01+ + -0.3524E+01
+ * +
+ +
+@ +
+ +
-0.3981E+01+ o + -0.3981E+01
+ +
+ +
+ +
+ o+
-0.4438E+01+ * o + -0.4438E+01
+ o o +
+ o +
+ +
+ o +
-0.4895E+01+ + -0.4895E+01
+ +
+ +
+ +
+ +
-0.5352E+01+ + -0.5352E+01
+ +
+ +
+ +
+ +
-0.5809E+01+ + -0.5809E+01
+ +
+ +
+ +
+ +
-0.6266E+01+ * + -0.6266E+01
+ +
+ +
+ * +
+ +
-0.6723E+01+ * + -0.6723E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Checkpoint file is saved on file pm.60.ckp at Nmc= 1000000
+++++ Run number is incremented to 61
Current coordinates are saved on file pm.61.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, 21 seconds
Checkpoint file was saved after running 0 days 0 hours and 3 minutes
----- WARNING: Checkpoint file saving interval is too short ( 3.4 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 42 : RMCK
----- WARNING: Checkpoint file for run number 59 could not be removed
MMC> Input line 43 : !Production run
MMC> Input line 44 : RUNS 5000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.61.crd and the input file (read by the SLTA key)= 0.00000 A
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=61
Estimated memory use: over 1446.3 Mb
Checkpoint file=pm.61.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
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 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=19122.*2^48 + 47720.*2^32 + 19226.*2^16 + 9795. Scrambler seed= 1058
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 16 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 a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
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 pm.61.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 PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.4900) * c0 + 0.4900 * c1 and (1-0.5100) * c0 + 0.5100 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.61.crd have also been modified
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 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 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: random-uniform
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: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.96973 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 4
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
NSLV: Number of solvents= 500 Number of atoms= 1516
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49087458E+04 -.68587703E+01 -.48967935E+04 0.00000000E+00 -.50934725E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.50934723E+01 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.39799631E+03 -.71046780E+01 0.40510098E+03
Solute-solvent energy terms: 0.63688E+01 (1/r**12) -0.12128E+02 (1/r**6) -0.11001E+01 (1/r) Solvent energy/molec= -9.794 kcal/mol
Full self test passed (is= 501 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=-.4880553E+04 <E>= -4896.95 Emn= -4948.4 ( 26K) Emx= -4844.6 ( 94K) Us= -7.40 a=0.26 m= 489 MOV A
E0,E1= -0.772950E+01 -0.782972E+01 <E0>,<E1>=-0.7351399E+01-0.7438799E+01 <Us(12,6,1)>= 5.2829 -10.9104 -1.7677
N= 200000 E=-.4859562E+04 <E>= -4890.95 Emn= -4948.4 ( 26K) Emx= -4835.0 ( 133K) Us= -8.24 a=0.25 m= 311 MOV A
E0,E1= -0.101014E+02 -0.102970E+02 <E0>,<E1>=-0.8173859E+01-0.8297936E+01 <Us(12,6,1)>= 5.3287 -10.8047 -2.7599
N= 300000 E=-.4861833E+04 <E>= -4888.70 Emn= -4948.4 ( 26K) Emx= -4831.4 ( 286K) Us= -8.65 a=0.88 m= 0 MOV A
E0,E1= -0.802154E+01 -0.814898E+01 <E0>,<E1>=-0.8582460E+01-0.8725335E+01 <Us(12,6,1)>= 4.8649 -10.2197 -3.2991
N= 400000 E=-.4907028E+04 <E>= -4893.53 Emn= -4962.8 ( 365K) Emx= -4831.4 ( 286K) Us= -8.47 a=0.25 m= 7 MOV R
E0,E1= -0.736616E+01 -0.745929E+01 <E0>,<E1>=-0.8399708E+01-0.8535837E+01 <Us(12,6,1)>= 4.8579 -10.1785 -3.1471
N= 500000 E=-.4927006E+04 <E>= -4900.57 Emn= -4962.8 ( 365K) Emx= -4831.4 ( 286K) Us= -8.21 a=0.25 m= 333 MOV A
E0,E1= -0.468924E+01 -0.464159E+01 <E0>,<E1>=-0.8151670E+01-0.8275319E+01 <Us(12,6,1)>= 4.7562 -10.1992 -2.7705
N= 600000 E=-.4912455E+04 <E>= -4903.17 Emn= -4970.9 ( 560K) Emx= -4831.4 ( 286K) Us= -8.13 a=0.88 m= 0 MOV A
E0,E1= -0.633164E+01 -0.639460E+01 <E0>,<E1>=-0.8071684E+01-0.8193321E+01 <Us(12,6,1)>= 4.9399 -10.3566 -2.7158
N= 700000 E=-.4887559E+04 <E>= -4906.10 Emn= -4978.7 ( 675K) Emx= -4831.4 ( 286K) Us= -8.10 a=0.25 m= 238 MOV R
E0,E1= -0.900470E+01 -0.916435E+01 <E0>,<E1>=-0.8040128E+01-0.8163084E+01 <Us(12,6,1)>= 5.2496 -10.6011 -2.7501
N= 800000 E=-.4869565E+04 <E>= -4900.09 Emn= -4978.7 ( 675K) Emx= -4810.1 ( 785K) Us= -8.12 a=0.25 m= 430 MOV A
E0,E1= -0.813451E+01 -0.818050E+01 <E0>,<E1>=-0.8063586E+01-0.8183758E+01 <Us(12,6,1)>= 5.5167 -10.9374 -2.7029
N= 900000 E=-.4926867E+04 <E>= -4899.46 Emn= -4978.7 ( 675K) Emx= -4810.1 ( 785K) Us= -8.14 a=0.87 m= 0 MOV A
E0,E1= -0.884629E+01 -0.895444E+01 <E0>,<E1>=-0.8082091E+01-0.8199664E+01 <Us(12,6,1)>= 5.7234 -11.2317 -2.6326
N=1000000 E=-.4909069E+04 <E>= -4900.24 Emn= -4978.7 ( 675K) Emx= -4810.1 ( 785K) Us= -8.04 a=0.25 m= 382 MOV R
E0,E1= -0.896230E+01 -0.907172E+01 <E0>,<E1>=-0.7979200E+01-0.8092896E+01 <Us(12,6,1)>= 5.8819 -11.3560 -2.5619
ENERGY RESULTS:
Total energy average= -4900.24299 kcal/mol
Standard deviation = 27.92576 Range= 168.588 kcal/mol
Constant volume excess heat capacity= 8.82 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.57221E+01 kcal/mol
Solute-solvent energy= -8.0360 SD= 1.3368 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -7.9446 SD= 1.30 kcal/mol Correlation coefficient= 0.99532
Solute solvent energy with inscribed sphere cutoff reweighted average= -7.8800 kcal/mol
Solute-solvent energy contributions: 0.58819E+01 (1/r**12) -0.11356E+02 (1/r**6) -0.25619E+01 (1/r) kcal/mol
Pressure= 0.198556E+03 atm Virial sum= 0.759642E+03 kcal/mol/A Solute virial sum= 0.416906E-15 kcal/mol/A
Virial sum components= 0.249993E+03 0.265208E+03 0.244440E+03
Solute virial sum components: 0.703332E-16 0.186373E-15 0.160200E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.563069E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.573897E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.11370E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -7.934157 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -8.140315 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.27188 (at Nmc= 202870) 0.07635 (at Nmc= 500117) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.968211E+00 0.103472E+01
The energy difference at the initial configuration= -0.074357 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11425
The solute has been perturbed 33333 times moved 28854 times
Maximum solvent acceptance rate= 0.684 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.181 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 28 (for solvent 268)
The smallest, largest and mean solvent acceptance rates= 0.17088 0.38516 0.25413
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.4 A
The average translational and rotational displacements per solvent step= 0.231467 A ; 6.89238 degrees
The total displacement of the solvent system= 43.182339 A
The average solvent displacement square= 3.721984 A**2
The average total solvent displacement= 1.748268 A SD= 0.815807 A
The minimum and maximum total solvent displacements= 0.235431 5.817926 A
Average translational correlation between successive solvent moves= -0.17213
The acceptance-rate * average displacement**2= 0.014707 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.100399 A
Number of crossing to neighboring cells in the current run:
0 9278 9632 9076 9252 7809 7776 8621 8644 9323
9262 9706 9672 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.91843 0.99990 ( -52.62 57.29 deg)
Average solvent orientational correlation between start and end= 0.62688 +/- 0.35305 ( 35.92 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3585E+02 0.8569E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1534E+02 0.1519E+02 0.1564E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4907E+06 0.2445E+07 kcal/mol
The oldest position is 16342 configurations old for solvent 4 probability of getting stuck= 0.310E-01
N=1100000 E=-.4893892E+04 <E>= -4901.60 Emn= -4978.7 ( 675K) Emx= -4810.1 ( 785K) Us= -8.00 a=0.25 m= 170 MOV R
E0,E1= -0.637364E+01 -0.641078E+01 <E0>,<E1>=-0.7945853E+01-0.8058867E+01 <Us(12,6,1)>= 5.8953 -11.3325 -2.5652
N=1200000 E=-.4934297E+04 <E>= -4904.48 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -7.99 a=0.87 m= 0 MOV A
E0,E1= -0.926871E+01 -0.942609E+01 <E0>,<E1>=-0.7938716E+01-0.8051037E+01 <Us(12,6,1)>= 5.8822 -11.3203 -2.5568
N=1300000 E=-.4885224E+04 <E>= -4903.88 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.11 a=0.25 m= 377 MOV R
E0,E1= -0.986567E+01 -0.100378E+02 <E0>,<E1>=-0.8050095E+01-0.8166184E+01 <Us(12,6,1)>= 5.9575 -11.4149 -2.6508
N=1400000 E=-.4906783E+04 <E>= -4904.55 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.20 a=0.25 m= 211 MOV A
E0,E1= -0.916159E+01 -0.927541E+01 <E0>,<E1>=-0.8142197E+01-0.8260144E+01 <Us(12,6,1)>= 6.0314 -11.5343 -2.6983
N=1500000 E=-.4893993E+04 <E>= -4903.47 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.27 a=0.86 m= 0 MOV A
E0,E1= -0.851447E+01 -0.867198E+01 <E0>,<E1>=-0.8210114E+01-0.8329597E+01 <Us(12,6,1)>= 6.0754 -11.6030 -2.7422
N=1600000 E=-.4885846E+04 <E>= -4904.11 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.32 a=0.25 m= 421 MOV A
E0,E1= -0.864161E+01 -0.880359E+01 <E0>,<E1>=-0.8258801E+01-0.8380025E+01 <Us(12,6,1)>= 6.1001 -11.6268 -2.7927
N=1700000 E=-.4896553E+04 <E>= -4905.06 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.31 a=0.25 m= 287 MOV R
E0,E1= -0.895967E+01 -0.907577E+01 <E0>,<E1>=-0.8251088E+01-0.8372991E+01 <Us(12,6,1)>= 6.1622 -11.6644 -2.8099
N=1800000 E=-.4899608E+04 <E>= -4905.63 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.33 a=0.86 m= 0 MOV A
E0,E1= -0.982471E+01 -0.997318E+01 <E0>,<E1>=-0.8272361E+01-0.8395936E+01 <Us(12,6,1)>= 6.2555 -11.7378 -2.8519
N=1900000 E=-.4907307E+04 <E>= -4904.55 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.37 a=0.25 m= 159 MOV R
E0,E1= -0.999013E+01 -0.101300E+02 <E0>,<E1>=-0.8307342E+01-0.8432229E+01 <Us(12,6,1)>= 6.3277 -11.8027 -2.8948
N=2000000 E=-.4880432E+04 <E>= -4904.23 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.38 a=0.25 m= 343 MOV R
E0,E1= -0.928739E+01 -0.946721E+01 <E0>,<E1>=-0.8313785E+01-0.8438949E+01 <Us(12,6,1)>= 6.2838 -11.7763 -2.8839
ENERGY RESULTS:
Total energy average= -4904.22986 kcal/mol
Standard deviation = 27.27107 Range= 186.503 kcal/mol
Constant volume excess heat capacity= 8.41 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.69991E+01 kcal/mol
Solute-solvent energy= -8.3764 SD= 1.3439 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.2780 SD= 1.32 kcal/mol Correlation coefficient= 0.99600
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.2455 kcal/mol
Solute-solvent energy contributions: 0.62838E+01 (1/r**12) -0.11776E+02 (1/r**6) -0.28839E+01 (1/r) kcal/mol
Pressure= 0.105047E+03 atm Virial sum= 0.821017E+03 kcal/mol/A Solute virial sum= -0.530791E-16 kcal/mol/A
Virial sum components= 0.262222E+03 0.282408E+03 0.276387E+03
Solute virial sum components: 0.272851E-16 -0.582301E-16 -0.221342E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.620980E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.630627E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.12516E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -4.265006 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -4.451863 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.27188 (at Nmc= 202870) 0.07635 (at Nmc= 500117) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.958788E+00 0.104468E+01
The energy difference at the initial configuration= -0.074357 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23241
The solute has been perturbed 66666 times moved 57200 times
Maximum solvent acceptance rate= 0.735 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|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.295
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 24 (for solvent 190)
The smallest, largest and mean solvent acceptance rates= 0.17753 0.34519 0.25480
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 4.4 A
The average translational and rotational displacements per solvent step= 0.115947 A ; 3.45641 degrees
The total displacement of the solvent system= 55.312561 A
The average solvent displacement square= 6.106745 A**2
The average total solvent displacement= 2.259782 A SD= 1.000065 A
The minimum and maximum total solvent displacements= 0.171612 5.653591 A
Average translational correlation between successive solvent moves= -0.17274
The acceptance-rate * average displacement**2= 0.003696 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.050292 A
Number of crossing to neighboring cells in the current run:
0 10158 10637 10411 10475 8925 8826 9792 9875 10620
10262 10842 10886 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98405 0.99473 ( -56.38 56.99 deg)
Average solvent orientational correlation between start and end= 0.45208 +/- 0.45825 ( 25.90 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1945E+02 0.4258E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7675E+01 0.7570E+01 0.7748E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2662E+06 0.1215E+07 kcal/mol
The oldest position is 14414 configurations old for solvent 378 probability of getting stuck= 0.943E-01
N=2100000 E=-.4914835E+04 <E>= -4904.94 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.38 a=0.86 m= 0 MOV A
E0,E1= -0.795456E+01 -0.803968E+01 <E0>,<E1>=-0.8317009E+01-0.8442853E+01 <Us(12,6,1)>= 6.2590 -11.7276 -2.9113
N=2200000 E=-.4938828E+04 <E>= -4905.47 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.36 a=0.25 m= 105 MOV A
E0,E1= -0.879259E+01 -0.895455E+01 <E0>,<E1>=-0.8298611E+01-0.8423872E+01 <Us(12,6,1)>= 6.1950 -11.6690 -2.8872
N=2300000 E=-.4936189E+04 <E>= -4905.58 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.34 a=0.25 m= 445 MOV R
E0,E1= -0.706933E+01 -0.714640E+01 <E0>,<E1>=-0.8277498E+01-0.8401945E+01 <Us(12,6,1)>= 6.1440 -11.6143 -2.8694
N=2400000 E=-.4857021E+04 <E>= -4905.15 Emn= -4996.6 (1194K) Emx= -4810.1 ( 785K) Us= -8.33 a=0.86 m= 0 MOV A
E0,E1= -0.912463E+01 -0.923151E+01 <E0>,<E1>=-0.8265876E+01-0.8389137E+01 <Us(12,6,1)>= 6.1297 -11.6260 -2.8312
N=2500000 E=-.4893315E+04 <E>= -4904.03 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.32 a=0.26 m= 76 MOV A
E0,E1= -0.726464E+01 -0.732340E+01 <E0>,<E1>=-0.8254327E+01-0.8376576E+01 <Us(12,6,1)>= 6.0630 -11.5828 -2.7956
N=2600000 E=-.4932765E+04 <E>= -4905.10 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.31 a=0.26 m= 182 MOV A
E0,E1= -0.883633E+01 -0.896942E+01 <E0>,<E1>=-0.8245244E+01-0.8366581E+01 <Us(12,6,1)>= 6.0231 -11.5642 -2.7648
N=2700000 E=-.4882183E+04 <E>= -4905.41 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.30 a=0.86 m= 0 MOV A
E0,E1= -0.685988E+01 -0.694609E+01 <E0>,<E1>=-0.8243333E+01-0.8364472E+01 <Us(12,6,1)>= 6.0013 -11.5551 -2.7501
N=2800000 E=-.4875416E+04 <E>= -4905.09 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.24 a=0.26 m= 170 MOV A
E0,E1= -0.652095E+01 -0.656521E+01 <E0>,<E1>=-0.8184198E+01-0.8302599E+01 <Us(12,6,1)>= 5.9713 -11.5389 -2.6758
N=2900000 E=-.4865928E+04 <E>= -4904.69 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.21 a=0.26 m= 37 MOV R
E0,E1= -0.662959E+01 -0.666564E+01 <E0>,<E1>=-0.8151923E+01-0.8268813E+01 <Us(12,6,1)>= 5.9298 -11.5093 -2.6309
N=3000000 E=-.4921458E+04 <E>= -4904.21 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.17 a=0.87 m= 0 MOV R
E0,E1= -0.830533E+01 -0.839096E+01 <E0>,<E1>=-0.8116782E+01-0.8231741E+01 <Us(12,6,1)>= 5.9051 -11.4980 -2.5813
ENERGY RESULTS:
Total energy average= -4904.21355 kcal/mol
Standard deviation = 26.83779 Range= 201.271 kcal/mol
Constant volume excess heat capacity= 8.15 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.69991E+01 kcal/mol
Solute-solvent energy= -8.1743 SD= 1.3351 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.0954 SD= 1.32 kcal/mol Correlation coefficient= 0.99609
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.0813 kcal/mol
Solute-solvent energy contributions: 0.59051E+01 (1/r**12) -0.11498E+02 (1/r**6) -0.25813E+01 (1/r) kcal/mol
Pressure= 0.570917E+02 atm Virial sum= 0.852493E+03 kcal/mol/A Solute virial sum= 0.155801E-16 kcal/mol/A
Virial sum components= 0.271551E+03 0.284931E+03 0.296011E+03
Solute virial sum components: 0.469854E-17 0.292275E-17 0.795885E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.569737E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.579832E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.11496E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -2.606062 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -2.573454 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.27188 (at Nmc= 202870) 0.07635 (at Nmc= 500117) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.967122E+00 0.103576E+01
The energy difference at the initial configuration= -0.074357 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 35176
The solute has been perturbed 100000 times moved 86709 times
Maximum solvent acceptance rate= 0.716 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|= 0.181 Maximum of Pacc*|r|**2 at |r|= 0.324
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 313 c= -2.0 -8.1 4.3 Eb= -25.511 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 36 (for solvent 313)
The smallest, largest and mean solvent acceptance rates= 0.18751 0.32082 0.25505
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 4.5 A
The average translational and rotational displacements per solvent step= 0.077295 A ; 2.29497 degrees
The total displacement of the solvent system= 65.965065 A
The average solvent displacement square= 8.685410 A**2
The average total solvent displacement= 2.683001 A SD= 1.219391 A
The minimum and maximum total solvent displacements= 0.235338 6.883931 A
Average translational correlation between successive solvent moves= -0.17244
The acceptance-rate * average displacement**2= 0.001646 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.033572 A
Number of crossing to neighboring cells in the current run:
0 11571 12060 11456 11519 10073 9904 10964 11194 11862
11564 11997 12183 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97320 0.99609 ( -55.76 57.07 deg)
Average solvent orientational correlation between start and end= 0.35224 +/- 0.49379 ( 20.18 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.9793E+01 0.2823E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5152E+01 0.5173E+01 0.5130E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1340E+06 0.8055E+06 kcal/mol
The oldest position is 14824 configurations old for solvent 313 probability of getting stuck= 0.705E-01
N=3100000 E=-.4884085E+04 <E>= -4904.27 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.18 a=0.26 m= 134 MOV R
E0,E1= -0.825865E+01 -0.835142E+01 <E0>,<E1>=-0.8119013E+01-0.8233438E+01 <Us(12,6,1)>= 5.8837 -11.4957 -2.5643
N=3200000 E=-.4925945E+04 <E>= -4904.09 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.17 a=0.25 m= 115 MOV R
E0,E1= -0.868773E+01 -0.879896E+01 <E0>,<E1>=-0.8115039E+01-0.8228836E+01 <Us(12,6,1)>= 5.9082 -11.5360 -2.5442
N=3300000 E=-.4874549E+04 <E>= -4903.31 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.16 a=0.87 m= 0 MOV A
E0,E1= -0.825214E+01 -0.835441E+01 <E0>,<E1>=-0.8103868E+01-0.8216600E+01 <Us(12,6,1)>= 5.8821 -11.5250 -2.5173
N=3400000 E=-.4862224E+04 <E>= -4902.67 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.13 a=0.25 m= 289 MOV A
E0,E1= -0.927566E+01 -0.946484E+01 <E0>,<E1>=-0.8074892E+01-0.8186725E+01 <Us(12,6,1)>= 5.9094 -11.5441 -2.4961
N=3500000 E=-.4931548E+04 <E>= -4902.81 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.13 a=0.25 m= 457 MOV R
E0,E1= -0.726041E+01 -0.735027E+01 <E0>,<E1>=-0.8070495E+01-0.8181870E+01 <Us(12,6,1)>= 5.9122 -11.5484 -2.4899
N=3600000 E=-.4920788E+04 <E>= -4903.48 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.09 a=0.87 m= 0 MOV A
E0,E1= -0.858119E+01 -0.865258E+01 <E0>,<E1>=-0.8033089E+01-0.8143060E+01 <Us(12,6,1)>= 5.8805 -11.5161 -2.4525
N=3700000 E=-.4907982E+04 <E>= -4903.99 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.11 a=0.25 m= 436 MOV R
E0,E1= -0.972944E+01 -0.988056E+01 <E0>,<E1>=-0.8050469E+01-0.8160968E+01 <Us(12,6,1)>= 5.8843 -11.5224 -2.4676
N=3800000 E=-.4866601E+04 <E>= -4904.06 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.11 a=0.25 m= 285 MOV R
E0,E1= -0.728592E+01 -0.737427E+01 <E0>,<E1>=-0.8056783E+01-0.8167514E+01 <Us(12,6,1)>= 5.9321 -11.5715 -2.4728
N=3900000 E=-.4925560E+04 <E>= -4904.36 Emn= -4996.6 (1194K) Emx= -4795.3 (2444K) Us= -8.10 a=0.87 m= 0 MOV R
E0,E1= -0.596498E+01 -0.597575E+01 <E0>,<E1>=-0.8049392E+01-0.8160152E+01 <Us(12,6,1)>= 5.9764 -11.5974 -2.4837
N=4000000 E=-.4937014E+04 <E>= -4904.65 Emn= -4997.2 (3983K) Emx= -4795.3 (2444K) Us= -8.12 a=0.26 m= 324 MOV R
E0,E1= -0.912258E+01 -0.925410E+01 <E0>,<E1>=-0.8068455E+01-0.8179536E+01 <Us(12,6,1)>= 6.0189 -11.6354 -2.5075
ENERGY RESULTS:
Total energy average= -4904.64777 kcal/mol
Standard deviation = 27.22269 Range= 201.863 kcal/mol
Constant volume excess heat capacity= 8.38 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.69991E+01 kcal/mol
Solute-solvent energy= -8.1240 SD= 1.3194 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.0475 SD= 1.31 kcal/mol Correlation coefficient= 0.99606
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.0399 kcal/mol
Solute-solvent energy contributions: 0.60189E+01 (1/r**12) -0.11635E+02 (1/r**6) -0.25075E+01 (1/r) kcal/mol
Pressure= 0.465260E+02 atm Virial sum= 0.859428E+03 kcal/mol/A Solute virial sum= -0.413812E-17 kcal/mol/A
Virial sum components= 0.278927E+03 0.273481E+03 0.307020E+03
Solute virial sum components: 0.219027E-17 -0.824805E-17 0.191966E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.550573E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.560233E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.11108E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -1.991384 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -1.994666 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.27188 (at Nmc= 202870) 0.07635 (at Nmc= 500117) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.970257E+00 0.103234E+01
The energy difference at the initial configuration= -0.074357 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 47199
The solute has been perturbed 133333 times moved 115707 times
Maximum solvent acceptance rate= 0.683 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.181 Maximum of Pacc*|r|**2 at |r|= 0.324
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 348 c= 6.1 -6.3 -3.2 Eb= -21.969 E(slt-slv/12-6-1)= 0.0 0.0 -0.1 ( 42 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 42 (for solvent 348)
The smallest, largest and mean solvent acceptance rates= 0.19847 0.32235 0.25508
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.9 A
The average translational and rotational displacements per solvent step= 0.057971 A ; 1.71830 degrees
The total displacement of the solvent system= 73.946686 A
The average solvent displacement square= 10.914396 A**2
The average total solvent displacement= 2.990969 A SD= 1.403032 A
The minimum and maximum total solvent displacements= 0.446263 8.761843 A
Average translational correlation between successive solvent moves= -0.17247
The acceptance-rate * average displacement**2= 0.000926 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.025180 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.23975E-05 0.24038E-05 0.22290E-05
Number of crossing to neighboring cells in the current run:
0 12882 13290 12449 12435 11061 10959 11606 12116 12736
12370 12977 13188 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98866 0.99946 ( -56.65 57.26 deg)
Average solvent orientational correlation between start and end= 0.27323 +/- 0.51739 ( 15.66 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.8777E+01 0.2127E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3856E+01 0.3817E+01 0.3862E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1201E+06 0.6070E+06 kcal/mol
The oldest position is 27814 configurations old for solvent 348 probability of getting stuck= 0.345E-04
N=4100000 E=-.4935506E+04 <E>= -4905.87 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.17 a=0.26 m= 454 MOV R
E0,E1= -0.912731E+01 -0.928782E+01 <E0>,<E1>=-0.8112414E+01-0.8225161E+01 <Us(12,6,1)>= 6.0623 -11.6696 -2.5615
N=4200000 E=-.4959574E+04 <E>= -4906.34 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.20 a=0.87 m= 0 MOV A
E0,E1= -0.978771E+01 -0.993534E+01 <E0>,<E1>=-0.8139175E+01-0.8252497E+01 <Us(12,6,1)>= 6.0745 -11.6867 -2.5836
N=4300000 E=-.4875245E+04 <E>= -4906.62 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.22 a=0.25 m= 174 MOV R
E0,E1= -0.930880E+01 -0.944168E+01 <E0>,<E1>=-0.8161987E+01-0.8275602E+01 <Us(12,6,1)>= 6.0861 -11.7092 -2.5957
N=4400000 E=-.4908805E+04 <E>= -4906.90 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.21 a=0.25 m= 211 MOV R
E0,E1= -0.722045E+01 -0.731957E+01 <E0>,<E1>=-0.8152116E+01-0.8265188E+01 <Us(12,6,1)>= 6.1210 -11.7455 -2.5841
N=4500000 E=-.4840764E+04 <E>= -4906.29 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.21 a=0.86 m= 0 MOV R
E0,E1= -0.783767E+01 -0.792929E+01 <E0>,<E1>=-0.8151181E+01-0.8264275E+01 <Us(12,6,1)>= 6.2018 -11.8205 -2.5891
N=4600000 E=-.4916648E+04 <E>= -4906.04 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.21 a=0.25 m= 408 MOV R
E0,E1= -0.748288E+01 -0.755809E+01 <E0>,<E1>=-0.8149725E+01-0.8262496E+01 <Us(12,6,1)>= 6.2695 -11.8878 -2.5878
N=4700000 E=-.4921813E+04 <E>= -4906.12 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.19 a=0.26 m= 110 MOV A
E0,E1= -0.100188E+02 -0.102176E+02 <E0>,<E1>=-0.8132359E+01-0.8244779E+01 <Us(12,6,1)>= 6.3386 -11.9472 -2.5800
N=4800000 E=-.4919669E+04 <E>= -4906.21 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.21 a=0.86 m= 0 MOV R
E0,E1= -0.770585E+01 -0.777510E+01 <E0>,<E1>=-0.8155996E+01-0.8269275E+01 <Us(12,6,1)>= 6.4036 -12.0118 -2.6045
N=4900000 E=-.4938427E+04 <E>= -4906.84 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.22 a=0.26 m= 301 MOV R
E0,E1= -0.849970E+01 -0.858094E+01 <E0>,<E1>=-0.8165334E+01-0.8279271E+01 <Us(12,6,1)>= 6.4633 -12.0642 -2.6215
N=5000000 E=-.4902983E+04 <E>= -4907.45 Emn= -5001.0 (4044K) Emx= -4795.3 (2444K) Us= -8.21 a=0.26 m= 41 MOV R
E0,E1= -0.613285E+01 -0.613664E+01 <E0>,<E1>=-0.8151913E+01-0.8265034E+01 <Us(12,6,1)>= 6.4953 -12.1056 -2.5982
ENERGY RESULTS:
Total energy average= -4907.44924 kcal/mol
Standard deviation = 28.45664 Range= 205.649 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= 0.69991E+01 kcal/mol
Solute-solvent energy= -8.2085 SD= 1.3812 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.1367 SD= 1.37 kcal/mol Correlation coefficient= 0.99667
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.1301 kcal/mol
Solute-solvent energy contributions: 0.64953E+01 (1/r**12) -0.12106E+02 (1/r**6) -0.25982E+01 (1/r) kcal/mol
Pressure= 0.246039E+02 atm Virial sum= 0.873816E+03 kcal/mol/A Solute virial sum= -0.852524E-17 kcal/mol/A
Virial sum components= 0.291481E+03 0.271876E+03 0.310459E+03
Solute virial sum components: -0.614720E-17 -0.164700E-17 -0.731044E-18
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.560597E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.570613E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.11312E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -1.674679 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -1.744955 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.27706 (at Nmc= 4090739) 0.07635 (at Nmc= 500117) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.968616E+00 0.103415E+01
The energy difference at the initial configuration= -0.074357 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 59016
The solute has been perturbed 166666 times moved 143459 times
Maximum solvent acceptance rate= 0.675 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 25 (for solvent 11)
The smallest, largest and mean solvent acceptance rates= 0.21203 0.33174 0.25518
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.5 A
The average translational and rotational displacements per solvent step= 0.046430 A ; 1.37868 degrees
The total displacement of the solvent system= 83.425003 A
The average solvent displacement square= 13.891680 A**2
The average total solvent displacement= 3.392481 A SD= 1.543618 A
The minimum and maximum total solvent displacements= 0.365112 8.728167 A
Average translational correlation between successive solvent moves= -0.17231
The acceptance-rate * average displacement**2= 0.000594 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.020166 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.25424E-05 0.25950E-05 0.29773E-05
Number of crossing to neighboring cells in the current run:
0 14007 14476 13756 13579 12090 11901 12658 13124 13996
13690 13544 13771 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98127 0.99966 ( -56.22 57.28 deg)
Average solvent orientational correlation between start and end= 0.21409 +/- 0.54126 ( 12.27 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1006E+02 0.1705E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3091E+01 0.3002E+01 0.3109E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1377E+06 0.4865E+06 kcal/mol
The oldest position is 12202 configurations old for solvent 28 probability of getting stuck= 0.272E+00
Current number of blocks for error estimate calculation= 50
Energy Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 5.2992 block size= 100000 nup= 25 ndown= 25 nrun= 18 >>>
Energy 2*sd= 6.0911 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
Energy 2*sd= 5.6493 block size= 400000 nup= 6 ndown= 6 nrun= 7 Uncorrelated
Energy 2*sd= 4.1958 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
Energy 2*sd= 4.2509 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 52.3338 block size= 100000 nup= 25 ndown= 25 nrun= 19 >>>
Vir. sum 2*sd= 59.7842 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
Vir. sum 2*sd= 60.0512 block size= 400000 nup= 6 ndown= 6 nrun= 7 Uncorrelated
Vir. sum 2*sd= 74.8738 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 63.0791 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
e(E-E0) Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
e(E-E0) 2*sd= 0.0072 block size= 100000 nup= 25 ndown= 25 nrun= 15 >>>
e(E-E0) 2*sd= 0.0082 block size= 200000 nup= 12 ndown= 13 nrun= 9 Uncorrelated
e(E-E0) 2*sd= 0.0110 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
e(E-E0) 2*sd= 0.0112 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
e(E-E0) 2*sd= 0.0070 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.4907449E+04 <Uslt>= -0.8208475E+01
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.6495319E+01 -0.1210560E+02 -0.2598191E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ @ +
+ +
+ o +
+ o o +
-0.4866E+04+ o o o o+ 0.9042E+01
+ o o o o o +
+ o +
+ o o o +
+ o o +
-0.4876E+04+ o + 0.8484E+01
+ o o o o * +
+ o o @ o o o o o * +
+ o o o * o o +
+ o o +
-0.4886E+04+ * * * o o o + 0.7927E+01
+ o +
+ * +
+ * +
+ * +
-0.4896E+04+ * * * + 0.7369E+01
+* * * +
+ * * +
+ o +
+ +
-0.4906E+04+ + 0.6811E+01
+ o * * * * +
+ * o * * +
+ * +
+ * * * +
-0.4916E+04+ * * * * + 0.6253E+01
+ * * +
+ * * * +
+ * +
+ * * +
-0.4926E+04+ * + 0.5695E+01
+ * +
+ * +
+ +
+ * +
-0.4936E+04+ + 0.5137E+01
+ o * * *+
+ +
+ +
+ +
-0.4946E+04+ + 0.4580E+01
+ +
+ o +
+ +
+ +
-0.4956E+04+o o * + 0.4022E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ * +
+ +
+ +
+ +
-0.2783E+01+ + -0.2783E+01
+ +
+ * * +
+ +
+ +
-0.3484E+01+ + -0.3484E+01
+ +
+ * * *+
+ +
+ * * +
-0.4185E+01+ * + -0.4185E+01
+ +
+@ +
+ * +
+ * +
-0.4886E+01+ * * * * + -0.4886E+01
+ * * * * +
+ * +
+ * +
+ * * +
-0.5587E+01+ * o o o o o o + -0.5587E+01
+ o o o * o o o o * o o o o @ o o o o o+
+ * o * o o +
+ o o o o * +
+ o o o o o o o +
-0.6288E+01+ o o o o o o o o o * + -0.6288E+01
+ o * +
+ * * * +
+ * +
+ o * +
-0.6989E+01+ * + -0.6989E+01
+ * * +
+ o +
+ * * +
+ * +
-0.7690E+01+ * * + -0.7690E+01
+ +
+ +
+ * * +
+ +
-0.8390E+01+ + -0.8390E+01
+ +
+ +
+ +
+ +
-0.9091E+01+ * * + -0.9091E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.1600E+02+ + 0.8000E+00
+ +
+ +
+ +
+ +
0.1400E+02+ + 0.7000E+00
+ *+
+ +
+ +
+o +
0.1200E+02+ + 0.6000E+00
+ +
+ +
+ * +
+ +
0.1000E+02+ + 0.5000E+00
+ +
+ +
+ o +
+ * +
0.8000E+01+ + 0.4000E+00
+ +
+ +
+ o +
+ +
0.6000E+01+ * + 0.3000E+00
+ +
+ o +
+ +
+ +
0.4000E+01+ o+ 0.2000E+00
+* +
+ +
+ +
+ +
0.2000E+01+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+07 0.140E+07 0.181E+07 0.221E+07 0.262E+07 0.302E+07 0.342E+07 0.383E+07 0.423E+07 0.464E+07 0.504E+07
Checkpoint file is saved on file pm.61.ckp at Nmc= 5000000
+++++ Run number is incremented to 62
Current coordinates are saved on file pm.62.crd
Date: Tue May 25 14:35:43 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 5 minutes, 45 seconds
Checkpoint file was saved after running 0 days 0 hours and 5 minutes
----- WARNING: Checkpoint file saving interval is too short ( 2.9 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 45 : WCNF ASCI UNCH 70
----- WARNING: coordinate fiile already exists - saved as version 2
MMC> Input line 46 : !New coupling parameter - lambda=0.887298
MMC> Input line 47 : FREE PMLI CCMX
MMC> Input line 49 : !Restore solute to original initial and final state
MMC> Input line 50 : SLTA SMPL MMC FILE 16 16 8 16 1
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 1
MMC> Input line 51 : FILE pm 70
----- WARNING: New file name root was read: pm - all open files are closed
MMC> Input line 52 : CNFG READ ASCI NOFX
+++++ Solute coordinates c0,c1 on file pm.70.crd have been permanently modified to
(1-19.3649) * c0 + 19.3649 * c1 and (1-20.3649) * c0 + 20.3649 * c1
with the assumption that the solute coordinates c0,c1 on file pm.70.crd have been already previously modified to
(1- 0.4900) * c0 + 0.4900 * c1 and (1- 0.5100) * + 0.5100 * c1
MMC> Input line 53 : !Equilibrate
MMC> Input line 54 : RUNS 1000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.70.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 20 was reset into the cell (COM= -6.14596 11.68440 7.88661)
----- WARNING: Solvent 326 was reset into the cell (COM= -6.36447 4.61137 13.18150)
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=70
Estimated memory use: over 1446.3 Mb
Checkpoint file=pm.70.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 100000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=57608.*2^48 + 8192.*2^32 + 13476.*2^16 + 23840. Scrambler seed= 24264
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 16 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 a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
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 pm.70.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 PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.8773) * c0 + 0.8773 * c1 and (1-0.8973) * c0 + 0.8973 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.70.crd have also been modified
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 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 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: random-uniform
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: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.96973 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
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 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 1 1 ETHL C1 1.700
2 H CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 1 1 ETHL H11 1.090
3 H CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 1 1 ETHL H12 1.090
4 H CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 1 1 ETHL H13 1.090
5 C CHRM CT3 GM 0.744 0.011 0.197 0.327 0.080 3.671 1 1 ETHL C2 1.700
6 H CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 1 1 ETHL H21 1.090
7 H CHRM HA 1.335 -0.352 -0.618 -0.428 0.022 2.352 1 1 ETHL H22 1.090
8 H CHRM HA 1.037 1.012 0.432 0.011 0.022 2.352 1 1 ETHL H23 1.090
................................................................................................
9 C CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 2 2 ETHL C1 1.700
10 H CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 2 2 ETHL H11 1.090
11 H CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 2 2 ETHL H12 1.090
12 H CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 2 2 ETHL H13 1.090
13 C CHRM C GM 0.744 0.011 0.197 0.340 0.110 3.564 2 2 ETHL C2 1.700
14 H CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 2 2 ETHL H21 1.090
15 O CHRM O 1.335 -0.352 -0.618 -0.439 0.120 3.029 2 2 ETHL H22 1.520
16 H CHRM HA 1.037 1.012 0.432 0.009 0.022 2.352 2 2 ETHL H23 1.090
Centers of mass and total masses for the solute copies:
Center of mass: 0.00001 0.00000 -0.00000 Mass= 30.07012 a.m.u.
Center of mass: 0.44411 -0.11698 -0.20570 Mass= 45.06155 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: -0.3289 0.1083 0.4035 absolute value= 0.5317 A*electron Total charge= -0.0000 electron
Dipole moment components: -0.3364 0.1108 0.4127 absolute value= 0.5438 A*electron Total charge= -0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ETHL 1 - 8 -0.00000 2.15 2 ETHL 9 - 16 -0.00000 2.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
NSLV: Number of solvents= 500 Number of atoms= 1516
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= 1.814 A for atom 11
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49207365E+04 -.87494073E+01 -.48889414E+04 0.00000000E+00 -.23045685E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.23045685E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.10032852E+04 -.19689043E+01 0.10052541E+04
Solute-solvent energy terms: 0.72963E+01 (1/r**12) -0.13171E+02 (1/r**6) -0.28746E+01 (1/r) Solvent energy/molec= -9.778 kcal/mol
Full self test passed (is= 501 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=-.4893318E+04 <E>= -4909.98 Emn= -4971.2 ( 24K) Emx= -4853.0 ( 67K) Us= -12.17 a=0.26 m= 243 MOV R
E0,E1= -0.134141E+02 -0.136130E+02 <E0>,<E1>=-0.1209081E+02-0.1224880E+02 <Us(12,6,1)>= 7.9840 -13.5160 -6.6378
N= 200000 E=-.4929156E+04 <E>= -4915.08 Emn= -4974.2 ( 178K) Emx= -4853.0 ( 67K) Us= -13.54 a=0.26 m= 24 MOV A
E0,E1= -0.130887E+02 -0.132613E+02 <E0>,<E1>=-0.1344702E+02-0.1362873E+02 <Us(12,6,1)>= 7.3385 -13.0648 -7.8115
N= 300000 E=-.4981550E+04 <E>= -4934.43 Emn= -5024.6 ( 288K) Emx= -4853.0 ( 67K) Us= -12.82 a=0.83 m= 0 MOV A
E0,E1= -0.116867E+02 -0.118451E+02 <E0>,<E1>=-0.1273771E+02-0.1290665E+02 <Us(12,6,1)>= 7.7210 -13.4754 -7.0678
N= 400000 E=-.4955034E+04 <E>= -4939.38 Emn= -5024.6 ( 288K) Emx= -4853.0 ( 67K) Us= -12.62 a=0.25 m= 370 MOV R
E0,E1= -0.121059E+02 -0.122959E+02 <E0>,<E1>=-0.1253947E+02-0.1270944E+02 <Us(12,6,1)>= 8.3368 -13.9518 -7.0094
N= 500000 E=-.4970335E+04 <E>= -4943.91 Emn= -5024.6 ( 288K) Emx= -4853.0 ( 67K) Us= -13.32 a=0.25 m= 85 MOV R
E0,E1= -0.170931E+02 -0.173613E+02 <E0>,<E1>=-0.1322856E+02-0.1341690E+02 <Us(12,6,1)>= 8.8453 -14.3223 -7.8458
N= 600000 E=-.4945875E+04 <E>= -4946.28 Emn= -5024.6 ( 288K) Emx= -4853.0 ( 67K) Us= -13.97 a=0.82 m= 0 MOV R
E0,E1= -0.156749E+02 -0.159026E+02 <E0>,<E1>=-0.1387169E+02-0.1407311E+02 <Us(12,6,1)>= 9.1376 -14.5907 -8.5193
N= 700000 E=-.4967407E+04 <E>= -4949.56 Emn= -5024.6 ( 288K) Emx= -4853.0 ( 67K) Us= -14.15 a=0.25 m= 396 MOV A
E0,E1= -0.171157E+02 -0.173675E+02 <E0>,<E1>=-0.1404865E+02-0.1425140E+02 <Us(12,6,1)>= 9.1076 -14.6319 -8.6257
N= 800000 E=-.4976553E+04 <E>= -4953.57 Emn= -5029.9 ( 778K) Emx= -4853.0 ( 67K) Us= -14.25 a=0.25 m= 396 MOV R
E0,E1= -0.149194E+02 -0.151244E+02 <E0>,<E1>=-0.1414385E+02-0.1434807E+02 <Us(12,6,1)>= 9.1836 -14.6841 -8.7455
N= 900000 E=-.4911370E+04 <E>= -4956.17 Emn= -5029.9 ( 778K) Emx= -4853.0 ( 67K) Us= -14.00 a=0.81 m= 0 MOV A
E0,E1= -0.893336E+01 -0.904659E+01 <E0>,<E1>=-0.1390306E+02-0.1410261E+02 <Us(12,6,1)>= 9.4129 -14.8645 -8.5512
N=1000000 E=-.4956308E+04 <E>= -4956.62 Emn= -5029.9 ( 778K) Emx= -4853.0 ( 67K) Us= -13.70 a=0.25 m= 154 MOV A
E0,E1= -0.171227E+02 -0.173966E+02 <E0>,<E1>=-0.1360754E+02-0.1380032E+02 <Us(12,6,1)>= 9.4476 -14.9537 -8.1978
ENERGY RESULTS:
Total energy average= -4956.62202 kcal/mol
Standard deviation = 31.50746 Range= 176.917 kcal/mol
Constant volume excess heat capacity= 11.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.61818E+01 kcal/mol
Solute-solvent energy= -13.7039 SD= 2.8836 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.4944 SD= 2.93 kcal/mol Correlation coefficient= 0.99858
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.7232 kcal/mol
Solute-solvent energy contributions: 0.94476E+01 (1/r**12) -0.14954E+02 (1/r**6) -0.81978E+01 (1/r) kcal/mol
Pressure= 0.176975E+03 atm Virial sum= 0.773806E+03 kcal/mol/A Solute virial sum= -0.332254E-15 kcal/mol/A
Virial sum components= 0.269248E+03 0.246864E+03 0.257695E+03
Solute virial sum components: -0.207690E-15 -0.116360E-15 -0.820435E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.956398E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.971446E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.19278E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -13.472098 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -13.938060 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.37434 (at Nmc= 519565) -0.00281 (at Nmc= 916439) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.926472E+00 0.108211E+01
The energy difference at the initial configuration= -0.100836 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11403
The solute has been perturbed 33333 times moved 27133 times
Maximum solvent acceptance rate= 0.760 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|= 0.210 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 33 (for solvent 74)
The smallest, largest and mean solvent acceptance rates= 0.16580 0.38844 0.25380
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.7 A
The average translational and rotational displacements per solvent step= 0.231123 A ; 6.89025 degrees
The total displacement of the solvent system= 39.401089 A
The average solvent displacement square= 3.098695 A**2
The average total solvent displacement= 1.605087 A SD= 0.722765 A
The minimum and maximum total solvent displacements= 0.171941 4.535952 A
Average translational correlation between successive solvent moves= -0.17250
The acceptance-rate * average displacement**2= 0.014555 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.099833 A
Number of crossing to neighboring cells in the current run:
0 14829 15498 14576 14423 13153 13005 13869 14466 15053
14775 14753 14843 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97062 0.99976 ( -55.61 57.28 deg)
Average solvent orientational correlation between start and end= 0.64630 +/- 0.33595 ( 37.03 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.5996E+02 0.8566E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1544E+02 0.1521E+02 0.1562E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.8206E+06 0.2444E+07 kcal/mol
The oldest position is 19312 configurations old for solvent 74 probability of getting stuck= 0.549E-02
Current number of blocks for error estimate calculation= 10
Energy Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 14.9499 block size= 100000 nup= 5 ndown= 5 nrun= 7 Uncorrelated
Energy 2*sd= 21.4037 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Vir. sum Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 84.2375 block size= 100000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Vir. sum 2*sd= 109.0129 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
e(E-E0) Number of block averages saved= 10 Number of block skipped= 0 block size= 100000 MC steps
e(E-E0) 2*sd= 0.0232 block size= 100000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
e(E-E0) 2*sd= 0.0328 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 1000000 : <U>= -0.4956622E+04 <Uslt>= -0.1370393E+02
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.9447578E+01 -0.1495374E+02 -0.8197764E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+* o +
+ +
+ o +
+ +
-0.4916E+04+ + 0.1276E+02
+ +
+ +
+ * +
+ +
-0.4923E+04+ o + 0.1189E+02
+ o +
+ o o +
+ +
+ o o+
-0.4931E+04+ + 0.1102E+02
+ +
+ +
+ +
+ +
-0.4938E+04+ + 0.1014E+02
+ +
+ +
+ +
+ +
-0.4945E+04+ + 0.9271E+01
+ +
+ +
+ +
+ +
-0.4953E+04+ + 0.8398E+01
+ * +
+ +
+ +
+ * +
-0.4960E+04+ + 0.7524E+01
+ *+
+ * +
+ +
+ +
-0.4968E+04+ + 0.6651E+01
+ +
+ * +
+ +
+ * +
-0.4975E+04+ + 0.5777E+01
+ o +
+ * +
+ +
+ +
-0.4982E+04+o * + 0.4904E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ *+
+ +
+ +
+ +
-0.7152E+01+ + -0.7152E+01
+ * +
+ +
+ +
+ +
-0.7846E+01+ + -0.7846E+01
+@ +
+ * +
+ +
+ +
-0.8541E+01+ o o + -0.8541E+01
+ * +
+ +
+ +
+ o +
-0.9236E+01+ + -0.9236E+01
+ +
+ o +
+ o+
+ +
-0.9931E+01+ + -0.9931E+01
+ o +
+ o o +
+ * o +
+ +
-0.1063E+02+ * + -0.1063E+02
+ * +
+ +
+ +
+ +
-0.1132E+02+ + -0.1132E+02
+ +
+ +
+ +
+ +
-0.1202E+02+ + -0.1202E+02
+ +
+ +
+ +
+ +
-0.1271E+02+ + -0.1271E+02
+ +
+ +
+ * +
+ +
-0.1341E+02+ * + -0.1341E+02
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Checkpoint file is saved on file pm.70.ckp at Nmc= 1000000
+++++ Run number is incremented to 71
Current coordinates are saved on file pm.71.crd
Date: Tue May 25 14:36:13 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 6 minutes, 12 seconds
Checkpoint file was saved after running 0 days 0 hours and 6 minutes
----- WARNING: Checkpoint file saving interval is too short ( 3.1 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 55 : RMCK
----- WARNING: Checkpoint file for run number 69 could not be removed
MMC> Input line 56 : !Production run
MMC> Input line 57 : RUNS 5000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.71.crd and the input file (read by the SLTA key)= 0.00000 A
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=71
Estimated memory use: over 1446.3 Mb
Checkpoint file=pm.71.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
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 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=36958.*2^48 + 14807.*2^32 + 11469.*2^16 + 51948. Scrambler seed= 26094
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 16 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 a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
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 pm.71.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 PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.8773) * c0 + 0.8773 * c1 and (1-0.8973) * c0 + 0.8973 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.71.crd have also been modified
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 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 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: random-uniform
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: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.96973 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
SLTA: Number of different atom types found in the solute= 4
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
NSLV: Number of solvents= 500 Number of atoms= 1516
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49563097E+04 -.17259652E+02 -.49160044E+04 0.00000000E+00 -.23045689E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.23045689E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.88450012E+03 -.90153777E+01 0.89351550E+03
Solute-solvent energy terms: 0.10848E+02 (1/r**12) -0.15521E+02 (1/r**6) -0.12586E+02 (1/r) Solvent energy/molec= -9.832 kcal/mol
Full self test passed (is= 501 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=-.4946886E+04 <E>= -4927.32 Emn= -4975.5 ( 61K) Emx= -4877.6 ( 22K) Us= -13.21 a=0.26 m= 362 MOV R
E0,E1= -0.109874E+02 -0.111386E+02 <E0>,<E1>=-0.1311602E+02-0.1330052E+02 <Us(12,6,1)>= 10.3240 -15.6694 -7.8629
N= 200000 E=-.4941845E+04 <E>= -4933.26 Emn= -4993.3 ( 118K) Emx= -4877.6 ( 22K) Us= -11.74 a=0.26 m= 389 MOV R
E0,E1= -0.101193E+02 -0.102081E+02 <E0>,<E1>=-0.1167131E+02-0.1181708E+02 <Us(12,6,1)>= 9.2258 -15.1978 -5.7723
N= 300000 E=-.4964535E+04 <E>= -4940.19 Emn= -4996.1 ( 260K) Emx= -4877.6 ( 22K) Us= -11.76 a=0.83 m= 0 MOV A
E0,E1= -0.148416E+02 -0.150858E+02 <E0>,<E1>=-0.1168826E+02-0.1183220E+02 <Us(12,6,1)>= 8.4133 -14.6670 -5.5065
N= 400000 E=-.4949495E+04 <E>= -4950.93 Emn= -5035.8 ( 343K) Emx= -4877.6 ( 22K) Us= -11.87 a=0.26 m= 235 MOV R
E0,E1= -0.125198E+02 -0.126602E+02 <E0>,<E1>=-0.1179682E+02-0.1194289E+02 <Us(12,6,1)>= 7.8391 -14.1725 -5.5365
N= 500000 E=-.4937819E+04 <E>= -4951.89 Emn= -5035.8 ( 343K) Emx= -4877.6 ( 22K) Us= -11.72 a=0.26 m= 166 MOV R
E0,E1= -0.160693E+02 -0.162974E+02 <E0>,<E1>=-0.1164788E+02-0.1179044E+02 <Us(12,6,1)>= 7.5026 -13.8832 -5.3386
N= 600000 E=-.4951417E+04 <E>= -4953.46 Emn= -5039.7 ( 581K) Emx= -4877.6 ( 22K) Us= -11.85 a=0.85 m= 0 MOV A
E0,E1= -0.120058E+02 -0.121636E+02 <E0>,<E1>=-0.1178286E+02-0.1192657E+02 <Us(12,6,1)>= 7.1883 -13.6443 -5.3986
N= 700000 E=-.5005149E+04 <E>= -4956.93 Emn= -5039.7 ( 581K) Emx= -4877.6 ( 22K) Us= -11.92 a=0.25 m= 381 MOV A
E0,E1= -0.114908E+02 -0.115978E+02 <E0>,<E1>=-0.1184730E+02-0.1199209E+02 <Us(12,6,1)>= 6.9135 -13.4111 -5.4221
N= 800000 E=-.4980201E+04 <E>= -4961.19 Emn= -5039.7 ( 581K) Emx= -4877.6 ( 22K) Us= -12.12 a=0.25 m= 444 MOV R
E0,E1= -0.145975E+02 -0.148115E+02 <E0>,<E1>=-0.1204065E+02-0.1218971E+02 <Us(12,6,1)>= 6.9032 -13.3706 -5.6478
N= 900000 E=-.5010440E+04 <E>= -4963.82 Emn= -5042.5 ( 866K) Emx= -4877.6 ( 22K) Us= -12.43 a=0.85 m= 0 MOV A
E0,E1= -0.136126E+02 -0.137765E+02 <E0>,<E1>=-0.1235378E+02-0.1250932E+02 <Us(12,6,1)>= 6.9632 -13.4092 -5.9856
N=1000000 E=-.5005710E+04 <E>= -4968.37 Emn= -5073.3 ( 970K) Emx= -4877.6 ( 22K) Us= -12.59 a=0.25 m= 404 MOV R
E0,E1= -0.141917E+02 -0.143995E+02 <E0>,<E1>=-0.1250966E+02-0.1266855E+02 <Us(12,6,1)>= 6.9201 -13.3118 -6.1974
ENERGY RESULTS:
Total energy average= -4968.37293 kcal/mol
Standard deviation = 32.22582 Range= 195.738 kcal/mol
Constant volume excess heat capacity= 11.75 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66608E+01 kcal/mol
Solute-solvent energy= -12.5891 SD= 2.1729 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.5422 SD= 2.18 kcal/mol Correlation coefficient= 0.99764
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.5824 kcal/mol
Solute-solvent energy contributions: 0.69201E+01 (1/r**12) -0.13312E+02 (1/r**6) -0.61974E+01 (1/r) kcal/mol
Pressure= -0.499580E+02 atm Virial sum= 0.922756E+03 kcal/mol/A Solute virial sum= -0.821391E-15 kcal/mol/A
Virial sum components= 0.328694E+03 0.308901E+03 0.285161E+03
Solute virial sum components: 0.504040E-15 -0.831003E-15 -0.494428E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.789328E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.799524E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.15889E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -12.426732 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -12.753528 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.29091 (at Nmc= 781446) -0.01997 (at Nmc= 218765) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.110291E+01 0.908256E+00
The energy difference at the initial configuration= -0.273864 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11306
The solute has been perturbed 33333 times moved 28238 times
Maximum solvent acceptance rate= 0.658 at stepsize 0.02 max/2 at 0.21 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.181 Maximum of Pacc*|r|**2 at |r|= 0.314
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 34 (for solvent 111)
The smallest, largest and mean solvent acceptance rates= 0.16445 0.38217 0.25326
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.8 A
The average translational and rotational displacements per solvent step= 0.231171 A ; 6.89530 degrees
The total displacement of the solvent system= 38.802834 A
The average solvent displacement square= 3.005309 A**2
The average total solvent displacement= 1.561364 A SD= 0.753294 A
The minimum and maximum total solvent displacements= 0.157852 4.769992 A
Average translational correlation between successive solvent moves= -0.17397
The acceptance-rate * average displacement**2= 0.014592 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.099783 A
Number of crossing to neighboring cells in the current run:
0 15523 16168 15784 15714 14239 13751 15014 15496 16077
15914 15747 15759 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.64557 0.99907 ( -36.99 57.24 deg)
Average solvent orientational correlation between start and end= 0.63527 +/- 0.34286 ( 36.40 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4207E+02 0.8487E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1558E+02 0.1527E+02 0.1573E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.5758E+06 0.2422E+07 kcal/mol
The oldest position is 17924 configurations old for solvent 294 probability of getting stuck= 0.135E-01
N=1100000 E=-.5000399E+04 <E>= -4972.32 Emn= -5073.3 ( 970K) Emx= -4877.6 ( 22K) Us= -12.63 a=0.25 m= 212 MOV R
E0,E1= -0.134162E+02 -0.136432E+02 <E0>,<E1>=-0.1255141E+02-0.1271240E+02 <Us(12,6,1)>= 7.2239 -13.5332 -6.3226
N=1200000 E=-.5019997E+04 <E>= -4975.52 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.00 a=0.84 m= 0 MOV A
E0,E1= -0.139490E+02 -0.141685E+02 <E0>,<E1>=-0.1291286E+02-0.1308292E+02 <Us(12,6,1)>= 7.5979 -13.8010 -6.7948
N=1300000 E=-.5010452E+04 <E>= -4978.18 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.15 a=0.25 m= 14 MOV R
E0,E1= -0.114791E+02 -0.116636E+02 <E0>,<E1>=-0.1306538E+02-0.1323940E+02 <Us(12,6,1)>= 7.8148 -13.9416 -7.0256
N=1400000 E=-.5015728E+04 <E>= -4980.95 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.07 a=0.25 m= 431 MOV R
E0,E1= -0.121443E+02 -0.123001E+02 <E0>,<E1>=-0.1298293E+02-0.1315490E+02 <Us(12,6,1)>= 7.7683 -13.8879 -6.9492
N=1500000 E=-.5010515E+04 <E>= -4984.59 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.04 a=0.84 m= 0 MOV A
E0,E1= -0.139486E+02 -0.141290E+02 <E0>,<E1>=-0.1295351E+02-0.1312484E+02 <Us(12,6,1)>= 7.7287 -13.8263 -6.9416
N=1600000 E=-.5019316E+04 <E>= -4987.50 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.07 a=0.25 m= 462 MOV R
E0,E1= -0.122748E+02 -0.124399E+02 <E0>,<E1>=-0.1298199E+02-0.1315423E+02 <Us(12,6,1)>= 7.7426 -13.8154 -6.9953
N=1700000 E=-.4927647E+04 <E>= -4987.12 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.15 a=0.25 m= 412 MOV R
E0,E1= -0.108429E+02 -0.109996E+02 <E0>,<E1>=-0.1306487E+02-0.1323909E+02 <Us(12,6,1)>= 7.8063 -13.8533 -7.1049
N=1800000 E=-.5011657E+04 <E>= -4986.92 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.12 a=0.83 m= 0 MOV A
E0,E1= -0.105616E+02 -0.107138E+02 <E0>,<E1>=-0.1302868E+02-0.1320367E+02 <Us(12,6,1)>= 7.9881 -13.9654 -7.1389
N=1900000 E=-.4978425E+04 <E>= -4987.42 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.02 a=0.25 m= 113 MOV R
E0,E1= -0.142188E+02 -0.144113E+02 <E0>,<E1>=-0.1292848E+02-0.1310283E+02 <Us(12,6,1)>= 8.1777 -14.0829 -7.1104
N=2000000 E=-.4999445E+04 <E>= -4987.16 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -12.98 a=0.25 m= 150 MOV R
E0,E1= -0.134156E+02 -0.136087E+02 <E0>,<E1>=-0.1289149E+02-0.1306566E+02 <Us(12,6,1)>= 8.1924 -14.0697 -7.1013
ENERGY RESULTS:
Total energy average= -4987.16245 kcal/mol
Standard deviation = 35.94169 Range= 211.406 kcal/mol
Constant volume excess heat capacity= 14.61 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66608E+01 kcal/mol
Solute-solvent energy= -12.9786 SD= 2.3000 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.8871 SD= 2.29 kcal/mol Correlation coefficient= 0.99713
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.8739 kcal/mol
Solute-solvent energy contributions: 0.81924E+01 (1/r**12) -0.14070E+02 (1/r**6) -0.71013E+01 (1/r) kcal/mol
Pressure= 0.166583E+03 atm Virial sum= 0.780627E+03 kcal/mol/A Solute virial sum= 0.437378E-16 kcal/mol/A
Virial sum components= 0.287136E+03 0.270495E+03 0.222996E+03
Solute virial sum components: -0.383790E-16 0.650152E-16 0.171017E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.865356E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.876470E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.17418E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -6.508953 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -6.863487 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.34869 (at Nmc= 1231889) -0.01997 (at Nmc= 218765) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.108884E+01 0.920136E+00
The energy difference at the initial configuration= -0.273864 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22508
The solute has been perturbed 66666 times moved 55215 times
Maximum solvent acceptance rate= 0.707 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|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 35 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 266 c= -3.7 8.5 6.9 Eb= -25.102 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 35 successive trys
Largest number of successive rejections= 36 (for solvent 266)
The smallest, largest and mean solvent acceptance rates= 0.18904 0.34517 0.25004
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.5 A
The average translational and rotational displacements per solvent step= 0.113763 A ; 3.39085 degrees
The total displacement of the solvent system= 52.894093 A
The average solvent displacement square= 5.584402 A**2
The average total solvent displacement= 2.140479 A SD= 1.001374 A
The minimum and maximum total solvent displacements= 0.208755 5.607512 A
Average translational correlation between successive solvent moves= -0.17595
The acceptance-rate * average displacement**2= 0.003485 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.048650 A
Number of crossing to neighboring cells in the current run:
0 16565 17308 17008 17024 15218 14715 16068 16428 17104
16878 16726 16588 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97735 0.99942 ( -56.00 57.26 deg)
Average solvent orientational correlation between start and end= 0.47991 +/- 0.43959 ( 27.50 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3036E+02 0.4390E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7818E+01 0.7784E+01 0.7774E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4155E+06 0.1253E+07 kcal/mol
The oldest position is 20277 configurations old for solvent 53 probability of getting stuck= 0.376E-02
N=2100000 E=-.4981558E+04 <E>= -4987.08 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.04 a=0.83 m= 0 MOV A
E0,E1= -0.127816E+02 -0.129575E+02 <E0>,<E1>=-0.1295599E+02-0.1313204E+02 <Us(12,6,1)>= 8.2446 -14.0932 -7.1953
N=2200000 E=-.4931158E+04 <E>= -4986.70 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.05 a=0.25 m= 423 MOV A
E0,E1= -0.132068E+02 -0.133876E+02 <E0>,<E1>=-0.1295817E+02-0.1313451E+02 <Us(12,6,1)>= 8.2911 -14.1461 -7.1914
N=2300000 E=-.4965346E+04 <E>= -4986.16 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.10 a=0.25 m= 455 MOV R
E0,E1= -0.177408E+02 -0.180056E+02 <E0>,<E1>=-0.1301508E+02-0.1319292E+02 <Us(12,6,1)>= 8.4202 -14.2447 -7.2795
N=2400000 E=-.4983294E+04 <E>= -4984.81 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.27 a=0.82 m= 0 MOV A
E0,E1= -0.169610E+02 -0.172293E+02 <E0>,<E1>=-0.1317982E+02-0.1336147E+02 <Us(12,6,1)>= 8.5053 -14.2960 -7.4799
N=2500000 E=-.4940340E+04 <E>= -4983.43 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.33 a=0.25 m= 79 MOV A
E0,E1= -0.143295E+02 -0.145742E+02 <E0>,<E1>=-0.1323810E+02-0.1342122E+02 <Us(12,6,1)>= 8.6055 -14.3796 -7.5556
N=2600000 E=-.5010306E+04 <E>= -4982.91 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.26 a=0.25 m= 24 MOV A
E0,E1= -0.130601E+02 -0.132277E+02 <E0>,<E1>=-0.1316776E+02-0.1334952E+02 <Us(12,6,1)>= 8.7194 -14.4974 -7.4807
N=2700000 E=-.4980734E+04 <E>= -4983.41 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.28 a=0.82 m= 0 MOV A
E0,E1= -0.119743E+02 -0.121322E+02 <E0>,<E1>=-0.1318490E+02-0.1336675E+02 <Us(12,6,1)>= 8.8024 -14.6053 -7.4730
N=2800000 E=-.4981973E+04 <E>= -4983.25 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.30 a=0.25 m= 330 MOV A
E0,E1= -0.137564E+02 -0.139591E+02 <E0>,<E1>=-0.1321237E+02-0.1339480E+02 <Us(12,6,1)>= 8.8931 -14.6872 -7.5095
N=2900000 E=-.4979434E+04 <E>= -4982.77 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.34 a=0.25 m= 105 MOV A
E0,E1= -0.125438E+02 -0.127172E+02 <E0>,<E1>=-0.1324857E+02-0.1343258E+02 <Us(12,6,1)>= 9.0224 -14.7810 -7.5819
N=3000000 E=-.4940405E+04 <E>= -4982.16 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.35 a=0.82 m= 0 MOV R
E0,E1= -0.135702E+02 -0.137449E+02 <E0>,<E1>=-0.1326174E+02-0.1344625E+02 <Us(12,6,1)>= 9.0938 -14.8502 -7.5975
ENERGY RESULTS:
Total energy average= -4982.15920 kcal/mol
Standard deviation = 33.92492 Range= 211.406 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= 0.66608E+01 kcal/mol
Solute-solvent energy= -13.3540 SD= 2.3529 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.3363 SD= 2.38 kcal/mol Correlation coefficient= 0.99673
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.4783 kcal/mol
Solute-solvent energy contributions: 0.90938E+01 (1/r**12) -0.14850E+02 (1/r**6) -0.75975E+01 (1/r) kcal/mol
Pressure= 0.195979E+02 atm Virial sum= 0.877102E+03 kcal/mol/A Solute virial sum= 0.999795E-17 kcal/mol/A
Virial sum components= 0.298921E+03 0.309418E+03 0.268763E+03
Solute virial sum components: 0.135883E-16 0.217256E-17 -0.576290E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.916694E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.928427E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.18451E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -4.558920 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -4.847781 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.39293 (at Nmc= 2325468) -0.01997 (at Nmc= 218765) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.107944E+01 0.928245E+00
The energy difference at the initial configuration= -0.273864 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34598
The solute has been perturbed 100000 times moved 81771 times
Maximum solvent acceptance rate= 0.667 at stepsize 0.01 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 27 (for solvent 198)
The smallest, largest and mean solvent acceptance rates= 0.19503 0.33068 0.25181
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.5 A
The average translational and rotational displacements per solvent step= 0.078398 A ; 2.32792 degrees
The total displacement of the solvent system= 63.720501 A
The average solvent displacement square= 8.104396 A**2
The average total solvent displacement= 2.602382 A SD= 1.154124 A
The minimum and maximum total solvent displacements= 0.358723 6.657446 A
Average translational correlation between successive solvent moves= -0.17470
The acceptance-rate * average displacement**2= 0.001664 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.033662 A
Number of crossing to neighboring cells in the current run:
0 17397 18346 18392 18397 16160 15634 17050 17259 18254
18008 17606 17586 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97160 0.99999 ( -55.67 57.30 deg)
Average solvent orientational correlation between start and end= 0.38975 +/- 0.49083 ( 22.33 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2262E+02 0.2832E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5211E+01 0.5106E+01 0.5150E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.3096E+06 0.8082E+06 kcal/mol
The oldest position is 15734 configurations old for solvent 88 probability of getting stuck= 0.455E-01
N=3100000 E=-.4940429E+04 <E>= -4981.50 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.40 a=0.25 m= 63 MOV R
E0,E1= -0.143769E+02 -0.145782E+02 <E0>,<E1>=-0.1330261E+02-0.1348805E+02 <Us(12,6,1)>= 9.1554 -14.9006 -7.6501
N=3200000 E=-.4959756E+04 <E>= -4980.30 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.45 a=0.25 m= 283 MOV A
E0,E1= -0.121291E+02 -0.123223E+02 <E0>,<E1>=-0.1335565E+02-0.1354249E+02 <Us(12,6,1)>= 9.2382 -14.9681 -7.7191
N=3300000 E=-.5011545E+04 <E>= -4980.27 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.44 a=0.82 m= 0 MOV A
E0,E1= -0.131585E+02 -0.133317E+02 <E0>,<E1>=-0.1334535E+02-0.1353190E+02 <Us(12,6,1)>= 9.2926 -15.0299 -7.7013
N=3400000 E=-.4993122E+04 <E>= -4981.17 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.45 a=0.25 m= 258 MOV R
E0,E1= -0.196613E+02 -0.199806E+02 <E0>,<E1>=-0.1335487E+02-0.1354133E+02 <Us(12,6,1)>= 9.3278 -15.0791 -7.6968
N=3500000 E=-.4953073E+04 <E>= -4980.97 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.54 a=0.25 m= 462 MOV R
E0,E1= -0.155273E+02 -0.157642E+02 <E0>,<E1>=-0.1344566E+02-0.1363384E+02 <Us(12,6,1)>= 9.4132 -15.1679 -7.7851
N=3600000 E=-.4971190E+04 <E>= -4980.19 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.53 a=0.81 m= 0 MOV A
E0,E1= -0.128365E+02 -0.130153E+02 <E0>,<E1>=-0.1343602E+02-0.1362409E+02 <Us(12,6,1)>= 9.4833 -15.2297 -7.7836
N=3700000 E=-.4969414E+04 <E>= -4980.16 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.49 a=0.25 m= 263 MOV R
E0,E1= -0.138364E+02 -0.139968E+02 <E0>,<E1>=-0.1339429E+02-0.1358106E+02 <Us(12,6,1)>= 9.5000 -15.2610 -7.7267
N=3800000 E=-.4922194E+04 <E>= -4979.63 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.48 a=0.25 m= 345 MOV A
E0,E1= -0.152443E+02 -0.154763E+02 <E0>,<E1>=-0.1339075E+02-0.1357695E+02 <Us(12,6,1)>= 9.4586 -15.2306 -7.7119
N=3900000 E=-.4966027E+04 <E>= -4979.18 Emn= -5089.0 (1114K) Emx= -4877.6 ( 22K) Us= -13.52 a=0.81 m= 0 MOV A
E0,E1= -0.150826E+02 -0.153030E+02 <E0>,<E1>=-0.1342985E+02-0.1361678E+02 <Us(12,6,1)>= 9.4436 -15.2133 -7.7536
N=4000000 E=-.4937358E+04 <E>= -4977.95 Emn= -5089.0 (1114K) Emx= -4871.3 (3949K) Us= -13.54 a=0.25 m= 251 MOV R
E0,E1= -0.165087E+02 -0.167447E+02 <E0>,<E1>=-0.1344895E+02-0.1363622E+02 <Us(12,6,1)>= 9.4201 -15.1925 -7.7702
ENERGY RESULTS:
Total energy average= -4977.95205 kcal/mol
Standard deviation = 34.19069 Range= 217.696 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= 0.66608E+01 kcal/mol
Solute-solvent energy= -13.5426 SD= 2.3375 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.5481 SD= 2.36 kcal/mol Correlation coefficient= 0.99655
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.6906 kcal/mol
Solute-solvent energy contributions: 0.94201E+01 (1/r**12) -0.15193E+02 (1/r**6) -0.77702E+01 (1/r) kcal/mol
Pressure= -0.799933E+01 atm Virial sum= 0.895216E+03 kcal/mol/A Solute virial sum= 0.880771E-17 kcal/mol/A
Virial sum components= 0.305977E+03 0.328885E+03 0.260353E+03
Solute virial sum components: -0.354974E-17 0.305385E-17 0.930360E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.930707E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.942092E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.18728E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -3.457709 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -3.596748 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.39293 (at Nmc= 2325468) 0.02741 (at Nmc= 3550227) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.107689E+01 0.930390E+00
The energy difference at the initial configuration= -0.273864 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46257
The solute has been perturbed 133333 times moved 108484 times
Maximum solvent acceptance rate= 0.679 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|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 97 c= 2.8 2.1 10.9 Eb= -19.539 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 35 successive rejections)
Solvent 289 c= -7.2 -0.3 3.3 Eb= -21.073 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 43 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 43 (for solvent 289)
The smallest, largest and mean solvent acceptance rates= 0.20300 0.31977 0.25254
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.0 A
The average translational and rotational displacements per solvent step= 0.058304 A ; 1.73629 degrees
The total displacement of the solvent system= 73.120239 A
The average solvent displacement square= 10.671796 A**2
The average total solvent displacement= 2.999843 A SD= 1.293344 A
The minimum and maximum total solvent displacements= 0.366835 8.591075 A
Average translational correlation between successive solvent moves= -0.17392
The acceptance-rate * average displacement**2= 0.000922 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.025084 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.25555E-05 0.25437E-05 0.25674E-05
Number of crossing to neighboring cells in the current run:
0 18701 19555 19957 19933 17287 16861 18324 18210 19688
19431 18757 18641 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99203 0.99919 ( -56.84 57.25 deg)
Average solvent orientational correlation between start and end= 0.30631 +/- 0.51802 ( 17.55 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1652E+02 0.2136E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3930E+01 0.3791E+01 0.3844E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2261E+06 0.6094E+06 kcal/mol
The oldest position is 26927 configurations old for solvent 289 probability of getting stuck= 0.747E-04
N=4100000 E=-.4978104E+04 <E>= -4976.77 Emn= -5089.0 (1114K) Emx= -4871.3 (3949K) Us= -13.55 a=0.25 m= 56 MOV R
E0,E1= -0.108369E+02 -0.110106E+02 <E0>,<E1>=-0.1345407E+02-0.1364123E+02 <Us(12,6,1)>= 9.3982 -15.1828 -7.7630
N=4200000 E=-.4935876E+04 <E>= -4975.76 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.51 a=0.81 m= 0 MOV A
E0,E1= -0.176510E+02 -0.179606E+02 <E0>,<E1>=-0.1342015E+02-0.1360674E+02 <Us(12,6,1)>= 9.4152 -15.1983 -7.7303
N=4300000 E=-.4935396E+04 <E>= -4975.40 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.53 a=0.25 m= 268 MOV R
E0,E1= -0.155490E+02 -0.157676E+02 <E0>,<E1>=-0.1343964E+02-0.1362711E+02 <Us(12,6,1)>= 9.4254 -15.1919 -7.7669
N=4400000 E=-.4925320E+04 <E>= -4974.51 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.57 a=0.25 m= 326 MOV R
E0,E1= -0.168984E+02 -0.171782E+02 <E0>,<E1>=-0.1347921E+02-0.1366760E+02 <Us(12,6,1)>= 9.4183 -15.1878 -7.8039
N=4500000 E=-.4954539E+04 <E>= -4974.48 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.64 a=0.81 m= 0 MOV A
E0,E1= -0.160069E+02 -0.162282E+02 <E0>,<E1>=-0.1354099E+02-0.1373099E+02 <Us(12,6,1)>= 9.4512 -15.2128 -7.8744
N=4600000 E=-.4967667E+04 <E>= -4973.58 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.67 a=0.25 m= 334 MOV R
E0,E1= -0.136768E+02 -0.139422E+02 <E0>,<E1>=-0.1357326E+02-0.1376421E+02 <Us(12,6,1)>= 9.4797 -15.2371 -7.9114
N=4700000 E=-.4928288E+04 <E>= -4972.77 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.66 a=0.25 m= 139 MOV R
E0,E1= -0.134881E+02 -0.136701E+02 <E0>,<E1>=-0.1356883E+02-0.1375997E+02 <Us(12,6,1)>= 9.5027 -15.2473 -7.9198
N=4800000 E=-.4965594E+04 <E>= -4972.33 Emn= -5089.0 (1114K) Emx= -4871.1 (4140K) Us= -13.64 a=0.81 m= 0 MOV A
E0,E1= -0.131655E+02 -0.133276E+02 <E0>,<E1>=-0.1354233E+02-0.1373281E+02 <Us(12,6,1)>= 9.4875 -15.2399 -7.8852
N=4900000 E=-.4891044E+04 <E>= -4970.83 Emn= -5089.0 (1114K) Emx= -4825.5 (4868K) Us= -13.62 a=0.25 m= 228 MOV R
E0,E1= -0.143321E+02 -0.145326E+02 <E0>,<E1>=-0.1352772E+02-0.1371760E+02 <Us(12,6,1)>= 9.4778 -15.2452 -7.8554
N=5000000 E=-.4934583E+04 <E>= -4970.27 Emn= -5089.0 (1114K) Emx= -4825.5 (4868K) Us= -13.62 a=0.25 m= 358 MOV R
E0,E1= -0.122889E+02 -0.124339E+02 <E0>,<E1>=-0.1352183E+02-0.1371126E+02 <Us(12,6,1)>= 9.4430 -15.2255 -7.8341
ENERGY RESULTS:
Total energy average= -4970.27389 kcal/mol
Standard deviation = 36.44429 Range= 263.502 kcal/mol
Constant volume excess heat capacity= 15.02 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66608E+01 kcal/mol
Solute-solvent energy= -13.6166 SD= 2.3285 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.5985 SD= 2.35 kcal/mol Correlation coefficient= 0.99626
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.7121 kcal/mol
Solute-solvent energy contributions: 0.94430E+01 (1/r**12) -0.15226E+02 (1/r**6) -0.78341E+01 (1/r) kcal/mol
Pressure= -0.175095E+02 atm Virial sum= 0.901458E+03 kcal/mol/A Solute virial sum= 0.763502E-18 kcal/mol/A
Virial sum components= 0.299727E+03 0.337409E+03 0.264322E+03
Solute virial sum components: -0.148147E-17 0.658064E-17 -0.433568E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.941387E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.952897E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.18943E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -2.725055 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -2.841083 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.39293 (at Nmc= 2325468) 0.02741 (at Nmc= 3550227) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.107495E+01 0.932089E+00
The energy difference at the initial configuration= -0.273864 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58167
The solute has been perturbed 166666 times moved 135653 times
Maximum solvent acceptance rate= 0.684 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|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 32 (for solvent 107)
The smallest, largest and mean solvent acceptance rates= 0.20609 0.31475 0.25324
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 4.6 A
The average translational and rotational displacements per solvent step= 0.046851 A ; 1.39474 degrees
The total displacement of the solvent system= 81.760445 A
The average solvent displacement square= 13.342854 A**2
The average total solvent displacement= 3.359051 A SD= 1.435142 A
The minimum and maximum total solvent displacements= 0.576672 9.049592 A
Average translational correlation between successive solvent moves= -0.17364
The acceptance-rate * average displacement**2= 0.000597 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.020189 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.25844E-05 0.25862E-05 0.26711E-05
Number of crossing to neighboring cells in the current run:
0 19736 20722 20918 20939 18697 18061 19428 19318 20963
20743 19842 19724 0 0 1 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99966 0.99891 ( -57.28 57.23 deg)
Average solvent orientational correlation between start and end= 0.27009 +/- 0.54012 ( 15.47 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1238E+02 0.1709E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3097E+01 0.3069E+01 0.3087E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1695E+06 0.4877E+06 kcal/mol
The oldest position is 16429 configurations old for solvent 230 probability of getting stuck= 0.322E-01
Current number of blocks for error estimate calculation= 50
Energy Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 8.2288 block size= 100000 nup= 25 ndown= 25 nrun= 13 >>>
Energy 2*sd= 10.9633 block size= 200000 nup= 12 ndown= 13 nrun= 11 Uncorrelated
Energy 2*sd= 13.8281 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Energy 2*sd= 19.0861 block size= 800000 nup= 3 ndown= 3 nrun= 5 ???
Energy 2*sd= 17.9870 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 58.9319 block size= 100000 nup= 25 ndown= 25 nrun= 16 >>>
Vir. sum 2*sd= 72.9475 block size= 200000 nup= 12 ndown= 13 nrun= 9 Uncorrelated
Vir. sum 2*sd= 97.6111 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Vir. sum 2*sd= 116.7509 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 98.2547 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
e(E-E0) Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
e(E-E0) 2*sd= 0.0092 block size= 100000 nup= 25 ndown= 25 nrun= 20 >>>
e(E-E0) 2*sd= 0.0109 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
e(E-E0) 2*sd= 0.0127 block size= 400000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
e(E-E0) 2*sd= 0.0158 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
e(E-E0) 2*sd= 0.0168 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.4970274E+04 <Uslt>= -0.1361655E+02
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.9443044E+01 -0.1522553E+02 -0.7834066E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ o * +
+ +
+ o +
+ o +
-0.4910E+04+ o + 0.1531E+02
+ +
+ o o o+
+ o +
+ +
-0.4924E+04+ o + 0.1405E+02
+ o o o o o o +
+* o o o o o o @ o o o +
+ o o * +
+ o o o o o o * * * +
-0.4938E+04+ o o o o o * + 0.1278E+02
+ * o o +
+ * *+
+ +
+ +
-0.4952E+04+ o * * + 0.1152E+02
+ * * * +
+ * +
+ * * +
+ * * * +
-0.4967E+04+ * + 0.1026E+02
+ * +
+ o o * +
+ o * * * +
+ @ +
-0.4981E+04+ o o * * * * + 0.9003E+01
+ * * * * +
+ * * +
+ +
+ * +
-0.4995E+04+ + 0.7742E+01
+ * * +
+ +
+ +
+ +
-0.5009E+04+ + 0.6481E+01
+ o * * * * +
+ * +
+ * +
+ +
-0.5023E+04+ + 0.5221E+01
+ o +
+ +
+ * +
+ +
-0.5037E+04+o * + 0.3960E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ * +
+ +
+ +
+ +
-0.6024E+01+ + -0.6024E+01
+ +
+ +
+ * +
+ +
-0.6863E+01+ + -0.6863E+01
+ * * +
+ o o o +
+ o o o * +
+ * o * +
-0.7702E+01+ * * + -0.7702E+01
+ o +
+ o * * +
+ o * * * +
+ * *+
-0.8542E+01+ o + -0.8542E+01
+ o o o o @ +
+ o o o o o * +
+ * o +
+ * * o o o @ o o * * * +
-0.9381E+01+@ * o o o o o o o o o o o o + -0.9381E+01
+ * * o o o o o o o o+
+ o +
+ +
+ * * * +
-0.1022E+02+ * + -0.1022E+02
+ * * +
+ * +
+ * * * +
+ +
-0.1106E+02+ * + -0.1106E+02
+ * * +
+ +
+ * * * +
+ * +
-0.1190E+02+ + -0.1190E+02
+ +
+ +
+ * +
+ +
-0.1274E+02+ + -0.1274E+02
+ +
+ * +
+ +
+ +
-0.1358E+02+ * * + -0.1358E+02
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.1600E+02+ + 0.8000E+00
+ +
+ +
+ +
+ +
0.1400E+02+ + 0.7000E+00
+ +
+ *+
+ +
+o +
0.1200E+02+ + 0.6000E+00
+ +
+ +
+ +
+ * +
0.1000E+02+ + 0.5000E+00
+ +
+ o +
+ +
+ +
0.8000E+01+ * + 0.4000E+00
+ o +
+ +
+ +
+ +
0.6000E+01+ o + 0.3000E+00
+ +
+ * o+
+ +
+ +
0.4000E+01+ + 0.2000E+00
+ +
+ +
+* +
+ +
0.2000E+01+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+07 0.140E+07 0.181E+07 0.221E+07 0.262E+07 0.302E+07 0.342E+07 0.383E+07 0.423E+07 0.464E+07 0.504E+07
Checkpoint file is saved on file pm.71.ckp at Nmc= 5000000
+++++ Run number is incremented to 72
Current coordinates are saved on file pm.72.crd
Date: Tue May 25 14:38:31 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 8 minutes, 28 seconds
Checkpoint file was saved after running 0 days 0 hours and 8 minutes
----- WARNING: Checkpoint file saving interval is too short ( 2.8 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 58 : !Evaluate the TI quadrature
MMC> Input line 59 : TIQU REGL ALL 3 51 10
The number of quadrature points= 3
+++++ Closing unit 12
Finite difference TI with pm.51.ckp
Checkpoint file name: half-umbrella sampling Number of MC steps= 5000000 Middle coupling parameter= 0.11270 Limits= 0.103 0.123
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
===== STRONG WARNING: the coupling parameter value for quadrature point 1 was 0.50000 instead of 0.11270
+++++ Closing unit 12
Finite difference TI with pm.61.ckp
Checkpoint file name: half-umbrella sampling Number of MC steps= 5000000 Middle coupling parameter= 0.50000 Limits= 0.490 0.510
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
+++++ Closing unit 12
Finite difference TI with pm.71.ckp
Checkpoint file name: half-umbrella sampling Number of MC steps= 5000000 Middle coupling parameter= 0.88730 Limits= 0.877 0.897
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
===== STRONG WARNING: the coupling parameter value for quadrature point 3 was 0.50000 instead of 0.88730
1 Nmc= 100000 Free energy=-0.46905E-04 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
2 Nmc= 200000 Free energy=-0.24589E-04 2SD= 0.00000 0.00004 kcal/mol (from sum of SD squares and from free energy)
3 Nmc= 300000 Free energy=-0.17568E-04 2SD= 0.00000 0.00003 kcal/mol (from sum of SD squares and from free energy)
4 Nmc= 400000 Free energy=-0.12659E-04 2SD= 0.00000 0.00002 kcal/mol (from sum of SD squares and from free energy)
5 Nmc= 500000 Free energy=-0.94029E-05 2SD= 0.00000 0.00002 kcal/mol (from sum of SD squares and from free energy)
6 Nmc= 600000 Free energy=-0.79012E-05 2SD= 0.00000 0.00002 kcal/mol (from sum of SD squares and from free energy)
7 Nmc= 700000 Free energy=-0.69392E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
8 Nmc= 800000 Free energy=-0.61175E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
9 Nmc= 900000 Free energy=-0.54864E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
10 Nmc= 1000000 Free energy=-0.49279E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
11 Nmc= 1100000 Free energy=-0.45178E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
12 Nmc= 1200000 Free energy=-0.42613E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
13 Nmc= 1300000 Free energy=-0.40853E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
14 Nmc= 1400000 Free energy=-0.38142E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
15 Nmc= 1500000 Free energy=-0.35625E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
16 Nmc= 1600000 Free energy=-0.33544E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
17 Nmc= 1700000 Free energy=-0.31926E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
18 Nmc= 1800000 Free energy=-0.30470E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
19 Nmc= 1900000 Free energy=-0.28975E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
20 Nmc= 2000000 Free energy=-0.27430E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
21 Nmc= 2100000 Free energy=-0.26398E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
22 Nmc= 2200000 Free energy=-0.25358E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
23 Nmc= 2300000 Free energy=-0.24354E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
24 Nmc= 2400000 Free energy=-0.23448E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
25 Nmc= 2500000 Free energy=-0.22425E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
26 Nmc= 2600000 Free energy=-0.21331E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
27 Nmc= 2700000 Free energy=-0.20519E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
28 Nmc= 2800000 Free energy=-0.19616E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
29 Nmc= 2900000 Free energy=-0.18889E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
30 Nmc= 3000000 Free energy=-0.18089E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
31 Nmc= 3100000 Free energy=-0.17508E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
32 Nmc= 3200000 Free energy=-0.16983E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
33 Nmc= 3300000 Free energy=-0.16350E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
34 Nmc= 3400000 Free energy=-0.15799E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
35 Nmc= 3500000 Free energy=-0.15379E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
36 Nmc= 3600000 Free energy=-0.14866E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
37 Nmc= 3700000 Free energy=-0.14456E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
38 Nmc= 3800000 Free energy=-0.14106E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
39 Nmc= 3900000 Free energy=-0.13769E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
40 Nmc= 4000000 Free energy=-0.13472E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
41 Nmc= 4100000 Free energy=-0.13193E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
42 Nmc= 4200000 Free energy=-0.12846E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
43 Nmc= 4300000 Free energy=-0.12577E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
44 Nmc= 4400000 Free energy=-0.12260E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
45 Nmc= 4500000 Free energy=-0.12038E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
46 Nmc= 4600000 Free energy=-0.11777E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
47 Nmc= 4700000 Free energy=-0.11527E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
48 Nmc= 4800000 Free energy=-0.11299E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
49 Nmc= 4900000 Free energy=-0.11114E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
50 Nmc= 5000000 Free energy=-0.10867E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
The free energy with all the data=-0.10867E-05 2SD= 0.0000 kcal/mol (from quadrature point errors)
TI integ Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
TI integ 2*sd= 0.0000 block size= 100000 nup= 25 ndown= 25 nrun= 20 >>>
TI integ 2*sd= 0.0000 block size= 200000 nup= 12 ndown= 13 nrun= 10 Uncorrelated
TI integ 2*sd= 0.0000 block size= 400000 nup= 6 ndown= 6 nrun= 6 Uncorrelated
TI integ 2*sd= 0.0000 block size= 800000 nup= 3 ndown= 3 nrun= 2 ???
TI integ 2*sd= 0.0000 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
The final contributions to the free energy=
-0.20790E-06 +/- 0.00E+00 -0.11312E-05 +/- 0.00E+00 -0.18943E-05 +/- 0.00E+00
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Free energy block and cumulative averages (kcal/mol)
+ * +
+ +
+ +
+ +
-0.3618E+01+ + -0.3618E+01
+ +
+ +
+ +
+ * +
-0.4074E+01+ * + -0.4074E+01
+ * +
+ * +
+ * +
+ +
-0.4530E+01+ * + -0.4530E+01
+ * +
+* +
+ +
+ * * * *+
-0.4986E+01+ * + -0.4986E+01
+ * +
+ * * * * +
+ * +
+ * +
-0.5443E+01+ * * * * + -0.5443E+01
+ * * +
+ * +
+ * * * +
+ * * * * +
-0.5899E+01+ * + -0.5899E+01
+ * * +
+ +
+ * * +
+ * * +
-0.6355E+01+ * + -0.6355E+01
+ * * +
+ * * +
+ +
+ * * +
-0.6811E+01+ + -0.6811E+01
+ +
+ +
+ +
+ +
-0.7267E+01+ + -0.7267E+01
+ +
+ +
+ +
+ +
-0.7723E+01+ * + -0.7723E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Free energy block and cumulative averages (kcal/mol)
x * o
1 0.100000E+06 -0.469047E+01 -0.469047E-04
2 0.200000E+06 -0.514561E+01 -0.245887E-04
3 0.300000E+06 -0.597643E+01 -0.175683E-04
4 0.400000E+06 -0.444211E+01 -0.126587E-04
5 0.500000E+06 -0.325305E+01 -0.940287E-05
6 0.600000E+06 -0.493674E+01 -0.790116E-05
7 0.700000E+06 -0.555818E+01 -0.693920E-05
8 0.800000E+06 -0.514992E+01 -0.611753E-05
9 0.900000E+06 -0.528746E+01 -0.548638E-05
10 0.100000E+07 -0.483877E+01 -0.492786E-05
11 0.110000E+07 -0.538689E+01 -0.451781E-05
12 0.120000E+07 -0.669594E+01 -0.426127E-05
13 0.130000E+07 -0.767923E+01 -0.408526E-05
14 0.140000E+07 -0.571773E+01 -0.381421E-05
15 0.150000E+07 -0.539765E+01 -0.356250E-05
16 0.160000E+07 -0.571543E+01 -0.335435E-05
17 0.170000E+07 -0.639398E+01 -0.319257E-05
18 0.180000E+07 -0.645879E+01 -0.304702E-05
19 0.190000E+07 -0.587623E+01 -0.289750E-05
20 0.200000E+07 -0.512163E+01 -0.274304E-05
21 0.210000E+07 -0.669542E+01 -0.263984E-05
22 0.220000E+07 -0.631757E+01 -0.253584E-05
23 0.230000E+07 -0.609712E+01 -0.243538E-05
24 0.240000E+07 -0.622862E+01 -0.234482E-05
25 0.250000E+07 -0.509541E+01 -0.224251E-05
26 0.260000E+07 -0.404176E+01 -0.213312E-05
27 0.270000E+07 -0.538376E+01 -0.205189E-05
28 0.280000E+07 -0.421097E+01 -0.196164E-05
29 0.290000E+07 -0.506604E+01 -0.188894E-05
30 0.300000E+07 -0.394351E+01 -0.180892E-05
31 0.310000E+07 -0.544902E+01 -0.175080E-05
32 0.320000E+07 -0.565592E+01 -0.169832E-05
33 0.330000E+07 -0.413924E+01 -0.163496E-05
34 0.340000E+07 -0.458693E+01 -0.157988E-05
35 0.350000E+07 -0.575594E+01 -0.153788E-05
36 0.360000E+07 -0.427474E+01 -0.148662E-05
37 0.370000E+07 -0.523297E+01 -0.144557E-05
38 0.380000E+07 -0.579396E+01 -0.141061E-05
39 0.390000E+07 -0.572849E+01 -0.137686E-05
40 0.400000E+07 -0.612808E+01 -0.134718E-05
41 0.410000E+07 -0.623300E+01 -0.131934E-05
42 0.420000E+07 -0.482401E+01 -0.128461E-05
43 0.430000E+07 -0.593711E+01 -0.125766E-05
44 0.440000E+07 -0.482017E+01 -0.122604E-05
45 0.450000E+07 -0.640150E+01 -0.120377E-05
46 0.460000E+07 -0.544603E+01 -0.117774E-05
47 0.470000E+07 -0.541761E+01 -0.115268E-05
48 0.480000E+07 -0.569845E+01 -0.112989E-05
49 0.490000E+07 -0.653050E+01 -0.111144E-05
50 0.500000E+07 -0.481785E+01 -0.108670E-05
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
fitting polynomial
+0 +
+ +
+ 0 +
+ 0 +
-0.1321E-06+ 0 + -0.1321E-06
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.3770E-06+ 0 + -0.3770E-06
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.6218E-06+ 0 + -0.6218E-06
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.8667E-06+ 0 + -0.8667E-06
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.1112E-05+ 0 0 + -0.1112E-05
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.1356E-05+ 0 + -0.1356E-05
+ 0 0 +
+ 0 +
+ 0 +
+ 0 +
-0.1601E-05+ 0 + -0.1601E-05
+ 0 0 +
+ 0 +
+ 0 +
+ 0 0 +
-0.1846E-05+ 0 + -0.1846E-05
+ 0 +
+ 0 0 +
+ 0 +
+ 0 0 +
-0.2091E-05+ 0+ -0.2091E-05
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
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: 0.6382E-07 0.1002E-07-0.4335E-07-0.9629E-07-0.1488E-06-0.2009E-06-0.2526E-06-0.3038E-06-0.3546E-06-0.4050E-06
CPL: [ 0.21, 0.39] W:-0.4549E-06-0.5045E-06-0.5535E-06-0.6022E-06-0.6505E-06-0.6983E-06-0.7457E-06-0.7926E-06-0.8392E-06-0.8853E-06
CPL: [ 0.41, 0.59] W:-0.9309E-06-0.9762E-06-0.1021E-05-0.1065E-05-0.1109E-05-0.1153E-05-0.1196E-05-0.1239E-05-0.1281E-05-0.1323E-05
CPL: [ 0.61, 0.79] W:-0.1364E-05-0.1405E-05-0.1446E-05-0.1486E-05-0.1526E-05-0.1565E-05-0.1604E-05-0.1642E-05-0.1680E-05-0.1718E-05
CPL: [ 0.81, 0.99] W:-0.1755E-05-0.1791E-05-0.1828E-05-0.1864E-05-0.1899E-05-0.1934E-05-0.1969E-05-0.2003E-05-0.2036E-05-0.2070E-05
p( 0.00)= 0.00000 p( 1.00)= -0.00000
The quadrature coefficients=
0.27778 0.44444 0.27778
The coefficients of the polynomial=
0.90881E-07-0.27113E-05 0.53413E-06
MMC> Input line 61 : STOP SLFT FULL
Full self test passed (is= 359 Nmc= 5000000) Edev= 0.393E-02
Full self test passed (is= 1 Nmc= 5000000) Edev= 0.393E-02
Date: Tue May 25 14:38:32 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 8 minutes, 28 seconds
Checkpoint file was saved after running 0 days 0 hours and 8 minutes
----- WARNING: Checkpoint file saving interval is too short ( 2.8 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
+++++ Closing unit 10
----- at least 24 WARNING messages were issued
>>>>> at least 4 OVERRIDE messages were issued
===== at least 5 STRONG WARNING messages were issued
Normal termination at nMC= 5000000