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 14:29:23 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.1. Glycine in water - minimal input
MMC> Input line 2 :
MMC> Input line 3 : !This is a simple canonical ensemble MC run of a simple solute in water.
MMC> Input line 4 :
MMC> Input line 5 : FILE glycine ! File names start with glycine.
MMC> Input line 6 : NSLV 215 ! One glycine and 215 waters
MMC> Input line 7 : TEMP 298.0 ! 298 Kelvin
MMC> Input line 8 : SVVC SPCC 7.75 ! Solvent-solvent cutoff=7.75 Å
MMC> Input line 9 : SUVC MICC 0.0 ! MI on the solute
MMC> Input line 10 : PBCN FCC 14.81526 ! Face-centered cubic cell
MMC> Input line 11 : STEP 0.15 10.0 0.55 40.0 40
MMC> Input line 12 : ! Solute and solvent stepsizes, slt move frequency
MMC> Input line 13 : SUPT AM94 ! Solute-solvent potential is AMBER
MMC> Input line 14 : SVPT TIP4 TIP4!Solvent-solvent potential: TIP4P
MMC> Input line 15 : SLTA SMPL MMC READ 10 ! 10 solute atoms
MMC> Input line 26 : CNFG RANC ASCI SIZE !Random initial configuration
The COM coordinates ( 1.04916, -0.32894, -0.02170) will be substracted from the solute coordinates read
----- WARNING: solvent charges were not turned off for a run started at a randomly generated configuration
solvents may get stuck to the solute - see keyword CHRG
MMC> Input line 27 : ! Run 100000 steps
MMC> Input line 28 : RUNS 100000 10000 25000 0100000 100000 100000
Maximum difference between solute coordinates on file glycine.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 70 was reset into the cell (COM= -2.62842 -12.18118 0.19915)
----- WARNING: Solvent 109 was reset into the cell (COM= 4.95216 -7.53249 -7.24569)
----- WARNING: Solvent 121 was reset into the cell (COM= 3.97731 10.78131 -2.28899)
R U N I N F O R M A T I O N:
TITL:
TITL:
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=glycine.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 100000
Result summary printed at every 10000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 25000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=12733.*2^48 + 40415.*2^32 + 25832.*2^16 + 12710. Scrambler seed= 15741
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses scalar routines
SUPT: There are 10 solute atoms using the potential library Kollman et al. library (AMBER94)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP4P, etc.) water - negative charge offset from oxygen
Parameter values: c6(LJ)= 610.0 kcal-A**6/mol c12(LJ)= 600000.0 kcal-A**12/mol hydrogen charge= 0.5200 electron
Source of parameters: TIP4P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 7.7500 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= 9.75 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: random, solute COM is at the center of the cell
CNFG: Configuration file glycine.crd is formatted - unit number= 10
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 40-th step
STEP: Solute shift size= 0.1500 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 40.0000 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:
Original system can be recovered with a rotation using the matrix
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
followed with a shift by 1.04916 -0.32894 -0.02170
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 14.81526 A
Radius of the cells inscribed sphere= 10.47597 A
Radius of the cells circumscribed sphere= 14.81526 A
The volume of the simulation cell= 6503.66113 A**3
Density= 1.008128 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 10 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 8
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 O AM94 O2 2.131 -1.202 -0.377 -0.279 0.210 2.960 1 1 SLTEO2 1.520
2 O AM94 O >C=O 2.096 1.058 0.348 -0.261 0.210 2.960 1 1 SLTEO 1.520
3 N AM94 NT >N- -0.549 -1.370 0.000 -0.386 0.120 3.296 1 1 SLTENT 1.550
4 C AM94 C >C=O 1.526 0.000 0.000 0.295 0.086 3.400 1 1 SLTEC 1.700
5 C AM94 CT >C< GM 0.000 0.000 0.000 -0.041 0.109 3.400 1 1 SLTECT 1.700
6 H AM94 pH2 -NH2 -1.602 -1.374 0.044 0.148 0.016 2.293 1 1 SLTEH2 1.090
7 H AM94 pH2 -NH2 -0.249 -1.903 -0.836 0.158 0.016 2.293 1 1 SLTEH2 1.090
8 H AM94 HC -0.351 0.514 -0.895 0.062 0.016 2.650 1 1 SLTEHC 1.090
9 H AM94 HC -0.381 0.536 0.868 0.087 0.016 2.650 1 1 SLTEHC 1.090
10 H AM94 pHO -OH 3.068 -0.947 -0.337 0.216 0.000 0.000 1 1 SLTEHO 1.090
Center of mass: 1.04916 -0.32894 -0.02170 Mass= 75.06767 a.m.u.
Dipole moment components: -0.1459 -0.0437 -0.1647 absolute value= 0.2243 A*electron Total charge= -0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 10 -0.00000 3.23
Number of rings in the solute molecule= 0
Number of C - H bonds= 2
Number of C - C bonds= 1
Number of N - H bonds= 2
Number of N - C bonds= 1
Number of O - H bonds= 1
Number of O - C bonds= 2
Total number of bonds= 9
The number of H atoms in the solute= 5
The number of C atoms in the solute= 2
The number of N atoms in the solute= 1
The number of O atoms in the solute= 2
NSLV: Number of solvents= 215 Number of atoms= 870
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 0.000000 0.15504 3.15358 HOH O
2 H 1 0.585882 0.000000 0.756950 0.520000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.520000 0.00000 0.00000 HOH H2
4 LP 89 0.150000 0.000000 0.000000 -1.040000 0.00000 0.00000 HOH LP
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01535 a.m.u.
Dipole moment components: 0.4533 0.0000 0.0000 absolute value= 0.4533 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 2.850 A for atom 6
----- WARNING: 88 solvent pairs overlap
Use PRNT DETL to see the first 50 overlaps
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: 0.54519587E+11 -.21422924E+01 0.54519587E+11 0.00000000E+00 0.27530622E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.15062067E+02 0.17815129E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.62125133E+12 -.94321086E+02 -.62125133E+12
Solute-solvent energy terms: 0.11761E+02 (1/r**12) -0.13952E+02 (1/r**6) 0.48479E-01 (1/r) Solvent energy/molec= 999.998 kcal/mol
----- WARNING: 88 solvent pairs overlap
Full self test passed (is= 216 Nmc= 0) Edev= 0.229E-04
Full self test passed (is= 1 Nmc= 0) Edev= 0.229E-04
Solute coordination number accumulation is turned off
N= 10000 E=-.1013146E+04 <E>=0.1488E+09 Emn=-.101E+04 ( 9K) Emx=0.545E+11 ( 0K) Us=-.922E+01 a=0.66 m= 0 MOV A
N= 20000 E=-.1654508E+04 <E>=0.7440E+08 Emn=-.165E+04 ( 19K) Emx=0.545E+11 ( 0K) Us=-.113E+02 a=0.66 m= 0 MOV A
N= 25000 E=-.1729981E+04 <E>=0.5952E+08 Emn=-.174E+04 ( 24K) Emx=0.545E+11 ( 0K) Us=-.115E+02 a=0.64 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52749E+11 kcal/mol
Solute-solvent energy= -11.4754 SD= 3.0714 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -11.1931 SD= 3.00 kcal/mol Correlation coefficient= 0.99940
Solute solvent energy with inscribed sphere cutoff reweighted average= -10.8156 kcal/mol
Solute-solvent energy contributions: 0.13293E+02 (1/r**12) -0.18828E+02 (1/r**6) -0.59406E+01 (1/r) kcal/mol
Pressure= 0.238257E+10 atm Virial sum= -0.677902E+09 kcal/mol/A Solute virial sum= -0.102475E-09 kcal/mol/A
Virial sum components= -0.947918E+08 -0.434424E+09 -0.148686E+09
Solute virial sum components: -0.504549E-10 -0.272496E-11 -0.492949E-10
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 596
The solute has been perturbed 625 times moved 402 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.11 max/3 at 0.23 max/5 at 0.41
Maximum of Pacc*|r| at |r|= 0.267 Maximum of Pacc*|r|**2 at |r|= 0.400
Testing for solvents not moved in 25 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 16 c= -5.8 -3.4 -8.0 Eb= -20.396 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 28 successive rejections)
Solvent 33 c= -0.9 2.6 -1.1 Eb= -17.888 E(slt-slv/12-6-1)= 3.0 2.7 -0.2 ( 29 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 25 successive trys
Largest number of successive rejections= 29 (for solvent 33)
The smallest, largest and mean solvent acceptance rates= 0.15385 0.50000 0.30183
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.2 A
The average translational and rotational displacements per solvent step= 0.244461 A ; 9.47931 degrees
The total displacement of the solvent system= 24.827562 A
The average solvent displacement square= 2.853740 A**2
The average total solvent displacement= 1.566284 A SD= 0.632847 A
The minimum and maximum total solvent displacements= 0.188110 4.002460 A
Average translational correlation between successive solvent moves= -0.03664
The acceptance-rate * average displacement**2= 0.018548 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.131199 A
Number of crossing to neighboring cells in the current run:
0 43 56 29 56 70 51 35 36 28
31 54 55 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.41851 0.99835 ( -23.98 57.20 deg)
Average solvent orientational correlation between start and end= 0.58457 +/- 0.31417 ( 33.49 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1617E+03 0.1717E+15
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1194E+12 0.4055E+12 0.5283E+11
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1107E+07 0.4900E+19 kcal/mol
The oldest position is 5109 configurations old for solvent 166 probability of getting stuck= 0.381E-01
N= 30000 E=-.1797542E+04 <E>=0.4960E+08 Emn=-.181E+04 ( 28K) Emx=0.545E+11 ( 0K) Us=-.118E+02 a=0.65 m= 0 MOV A
N= 40000 E=-.1900314E+04 <E>=0.3720E+08 Emn=-.191E+04 ( 38K) Emx=0.545E+11 ( 0K) Us=-.127E+02 a=0.68 m= 0 MOV A
N= 50000 E=-.1923085E+04 <E>=0.2976E+08 Emn=-.195E+04 ( 45K) Emx=0.545E+11 ( 0K) Us=-.132E+02 a=0.68 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52749E+11 kcal/mol
Solute-solvent energy= -13.2258 SD= 2.9120 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.8712 SD= 2.84 kcal/mol Correlation coefficient= 0.99935
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.4628 kcal/mol
Solute-solvent energy contributions: 0.12603E+02 (1/r**12) -0.18885E+02 (1/r**6) -0.69439E+01 (1/r) kcal/mol
Pressure= 0.119129E+10 atm Virial sum= -0.338951E+09 kcal/mol/A Solute virial sum= -0.156869E-10 kcal/mol/A
Virial sum components= -0.473959E+08 -0.217212E+09 -0.743431E+08
Solute virial sum components: -0.443563E-11 -0.816152E-11 -0.308974E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 887
The solute has been perturbed 1250 times moved 847 times
Maximum solvent acceptance rate= 0.650 at stepsize 0.03 max/2 at 0.21 max/3 at 0.30 max/5 at 0.43
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.419
Testing for solvents not moved in 29 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 29 (for solvent 156)
The smallest, largest and mean solvent acceptance rates= 0.12448 0.44444 0.26681
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.4 A
The average translational and rotational displacements per solvent step= 0.101115 A ; 3.82230 degrees
The total displacement of the solvent system= 25.778961 A
The average solvent displacement square= 3.076643 A**2
The average total solvent displacement= 1.612957 A SD= 0.689211 A
The minimum and maximum total solvent displacements= 0.182409 4.191032 A
Average translational correlation between successive solvent moves= -0.09354
The acceptance-rate * average displacement**2= 0.002833 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.048246 A
Number of crossing to neighboring cells in the current run:
0 84 81 98 97 111 84 88 80 71
38 114 89 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.89891 0.99988 ( -51.50 57.29 deg)
Average solvent orientational correlation between start and end= 0.48698 +/- 0.40922 ( 27.90 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3319E+02 0.3523E+10
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2450E+07 0.8318E+07 0.1084E+07
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2273E+06 0.1005E+15 kcal/mol
The oldest position is 5942 configurations old for solvent 17 probability of getting stuck= 0.357E-01
N= 60000 E=-.1973011E+04 <E>=0.2480E+08 Emn=-.198E+04 ( 59K) Emx=0.545E+11 ( 0K) Us=-.138E+02 a=0.67 m= 0 MOV A
N= 70000 E=-.1979886E+04 <E>=0.2126E+08 Emn=-.200E+04 ( 69K) Emx=0.545E+11 ( 0K) Us=-.139E+02 a=0.66 m= 0 MOV A
N= 75000 E=-.1993700E+04 <E>=0.1984E+08 Emn=-.201E+04 ( 73K) Emx=0.545E+11 ( 0K) Us=-.139E+02 a=0.65 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52749E+11 kcal/mol
Solute-solvent energy= -13.9357 SD= 2.7388 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.5787 SD= 2.69 kcal/mol Correlation coefficient= 0.99926
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.2999 kcal/mol
Solute-solvent energy contributions: 0.13584E+02 (1/r**12) -0.19567E+02 (1/r**6) -0.79533E+01 (1/r) kcal/mol
Pressure= 0.794192E+09 atm Virial sum= -0.225968E+09 kcal/mol/A Solute virial sum= -0.872583E-11 kcal/mol/A
Virial sum components= -0.315973E+08 -0.144808E+09 -0.495621E+08
Solute virial sum components: -0.300532E-12 -0.637608E-11 -0.204921E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1146
The solute has been perturbed 1875 times moved 1226 times
Maximum solvent acceptance rate= 0.667 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.40
Maximum of Pacc*|r| at |r|= 0.219 Maximum of Pacc*|r|**2 at |r|= 0.419
Testing for solvents not moved in 31 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 76 c= -0.8 -3.5 -11.1 Eb= -24.380 E(slt-slv/12-6-1)= 0.0 0.0 -0.0 ( 34 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 31 successive trys
Largest number of successive rejections= 34 (for solvent 76)
The smallest, largest and mean solvent acceptance rates= 0.10744 0.40936 0.25322
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.2 A
The average translational and rotational displacements per solvent step= 0.068822 A ; 2.61619 degrees
The total displacement of the solvent system= 27.417259 A
The average solvent displacement square= 3.480121 A**2
The average total solvent displacement= 1.715263 A SD= 0.733481 A
The minimum and maximum total solvent displacements= 0.374459 4.477642 A
Average translational correlation between successive solvent moves= -0.11737
The acceptance-rate * average displacement**2= 0.001247 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.031166 A
Number of crossing to neighboring cells in the current run:
0 145 112 143 135 162 92 130 96 98
78 169 169 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.93587 0.99560 ( -53.62 57.04 deg)
Average solvent orientational correlation between start and end= 0.45402 +/- 0.41937 ( 26.01 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3426E+02 0.4820E+05
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3900E+02 0.1195E+03 0.2021E+02
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2346E+06 0.1376E+10 kcal/mol
The oldest position is 8020 configurations old for solvent 76 probability of getting stuck= 0.327E-02
N= 80000 E=-.2005529E+04 <E>=0.1860E+08 Emn=-.201E+04 ( 75K) Emx=0.545E+11 ( 0K) Us=-.140E+02 a=0.65 m= 0 MOV R
N= 90000 E=-.2026429E+04 <E>=0.1653E+08 Emn=-.206E+04 ( 87K) Emx=0.545E+11 ( 0K) Us=-.142E+02 a=0.66 m= 0 MOV A
N= 100000 E=-.2009413E+04 <E>=0.1488E+08 Emn=-.206E+04 ( 87K) Emx=0.545E+11 ( 0K) Us=-.146E+02 a=0.66 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.52749E+11 kcal/mol
Solute-solvent energy= -14.5865 SD= 2.7844 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.2333 SD= 2.75 kcal/mol Correlation coefficient= 0.99932
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.0418 kcal/mol
Solute-solvent energy contributions: 0.13247E+02 (1/r**12) -0.19478E+02 (1/r**6) -0.83550E+01 (1/r) kcal/mol
Pressure= 0.595644E+09 atm Virial sum= -0.169476E+09 kcal/mol/A Solute virial sum= -0.501332E-12 kcal/mol/A
Virial sum components= -0.236979E+08 -0.108606E+09 -0.371716E+08
Solute virial sum components: 0.112885E-11 -0.307993E-12 -0.132219E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1400
The solute has been perturbed 2500 times moved 1659 times
Maximum solvent acceptance rate= 0.634 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.38
Maximum of Pacc*|r| at |r|= 0.219 Maximum of Pacc*|r|**2 at |r|= 0.410
Testing for solvents not moved in 33 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 54 c= 0.4 2.3 12.0 Eb= -26.381 E(slt-slv/12-6-1)= 0.0 0.0 -0.1 ( 51 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 33 successive trys
Largest number of successive rejections= 51 (for solvent 54)
The smallest, largest and mean solvent acceptance rates= 0.10924 0.42174 0.24389
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.6 A
The average translational and rotational displacements per solvent step= 0.051620 A ; 1.89833 degrees
The total displacement of the solvent system= 29.209967 A
The average solvent displacement square= 3.950102 A**2
The average total solvent displacement= 1.831397 A SD= 0.772067 A
The minimum and maximum total solvent displacements= 0.366861 4.573749 A
Average translational correlation between successive solvent moves= -0.13127
The acceptance-rate * average displacement**2= 0.000678 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.022618 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.14618E-04 0.17469E-04 0.18799E-04
Number of crossing to neighboring cells in the current run:
0 201 182 205 182 176 93 198 157 153
120 196 208 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96665 0.99281 ( -55.39 56.88 deg)
Average solvent orientational correlation between start and end= 0.42116 +/- 0.41659 ( 24.13 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1541E+02 0.2257E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3908E+01 0.3977E+01 0.4051E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1055E+06 0.6440E+06 kcal/mol
The oldest position is 9248 configurations old for solvent 54 probability of getting stuck= 0.130E-02
Average from 1 to 100000 : <U>= 0.1487940E+08 <Uslt>= -0.1458647E+02
Average from 1 to 100000 : <Uslt(12,6,1)>= 0.1324700E+02 -0.1947843E+02 -0.8355045E+01
Solvent diffusion (A**2): * Orientational correlation: O
+ *+
+ +
+ +
+ +
0.3600E+01+ + 0.9000E+00
+ +
+ * +
+ +
+ +
0.3200E+01+ + 0.8000E+00
+ +
+ * +
+ +
+ +
0.2800E+01+* + 0.7000E+00
+ +
+ +
+ +
+ +
0.2400E+01+ + 0.6000E+00
+o +
+ +
+ +
+ +
0.2000E+01+ + 0.5000E+00
+ o +
+ +
+ o +
+ o+
0.1600E+01+ + 0.4000E+00
+ +
+ +
+ +
+ +
0.1200E+01+ + 0.3000E+00
+ +
+ +
+ +
+ +
0.8000E+00+ + 0.2000E+00
+ +
+ +
+ +
+ +
0.4000E+00+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.250E+05 0.326E+05 0.402E+05 0.477E+05 0.553E+05 0.629E+05 0.705E+05 0.780E+05 0.856E+05 0.932E+05 0.101E+06
Checkpoint file is saved on file glycine.ckp at Nmc= 100000
+++++ Run number is incremented to 2
Current coordinates are saved on file glycine.2.crd
Date: Tue May 25 14:29:29 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 1 seconds
MMC> Input line 29 : ! Run an other 100000 steps, starting from the end of the first
MMC> Input line 30 : ! Run # = 2
MMC> Input line 31 : RUNS 100000 10000 25000 0100000 100000 100000
Maximum difference between solute coordinates on file glycine.2.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:
TITL:
FILE: Run number= 2
Estimated memory use: over 1446.3 Mb
Checkpoint file=glycine.2.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 100000
Result summary printed at every 10000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 25000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=24100.*2^48 + 46142.*2^32 + 45197.*2^16 + 2446. Scrambler seed= 8324
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses scalar routines
SUPT: There are 10 solute atoms using the potential library Kollman et al. library (AMBER94)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP4P, etc.) water - negative charge offset from oxygen
Parameter values: c6(LJ)= 610.0 kcal-A**6/mol c12(LJ)= 600000.0 kcal-A**12/mol hydrogen charge= 0.5200 electron
Source of parameters: TIP4P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 7.7500 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= 9.75 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: random, solute COM is at the center of the cell
CNFG: Configuration file glycine.2.crd is formatted - unit number= 10
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 40-th step
STEP: Solute shift size= 0.1500 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 40.0000 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:
Original system can be recovered with a rotation using the matrix
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
followed with a shift by 1.04916 -0.32894 -0.02170
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 14.81526 A
Radius of the cells inscribed sphere= 10.47597 A
Radius of the cells circumscribed sphere= 14.81526 A
The volume of the simulation cell= 6503.66113 A**3
Density= 1.008128 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 10 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 8
Number of rings in the solute molecule= 0
Number of C - H bonds= 2
Number of C - C bonds= 1
Number of N - H bonds= 2
Number of N - C bonds= 1
Number of O - H bonds= 1
Number of O - C bonds= 2
Total number of bonds= 9
The number of H atoms in the solute= 5
The number of C atoms in the solute= 2
The number of N atoms in the solute= 1
The number of O atoms in the solute= 2
NSLV: Number of solvents= 215 Number of atoms= 870
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.20096344E+04 -.15573397E+02 -.19968141E+04 0.00000000E+00 0.27530613E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.15062068E+02 0.17815130E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.34471637E+03 -.83220982E+01 0.35303848E+03
Solute-solvent energy terms: 0.11254E+02 (1/r**12) -0.18597E+02 (1/r**6) -0.82303E+01 (1/r) Solvent energy/molec= -9.288 kcal/mol
Full self test passed (is= 216 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 10000 E=-.2010540E+04 <E>= -2016.24 Emn= -2029.6 ( 3K) Emx= -2000.1 ( 4K) Us= -15.08 a=0.70 m= 0 MOV A
N= 20000 E=-.2024029E+04 <E>= -2010.81 Emn= -2033.2 ( 16K) Emx= -1979.3 ( 13K) Us= -14.89 a=0.71 m= 0 MOV A
N= 25000 E=-.2011924E+04 <E>= -2012.00 Emn= -2033.2 ( 16K) Emx= -1979.3 ( 13K) Us= -14.47 a=0.71 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.44371E+01 kcal/mol
Solute-solvent energy= -14.4700 SD= 1.4471 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.1582 SD= 1.40 kcal/mol Correlation coefficient= 0.99796
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.0393 kcal/mol
Solute-solvent energy contributions: 0.10815E+02 (1/r**12) -0.18441E+02 (1/r**6) -0.68443E+01 (1/r) kcal/mol
Pressure= -0.250923E+03 atm Virial sum= 0.455092E+03 kcal/mol/A Solute virial sum= -0.615277E-10 kcal/mol/A
Virial sum components= 0.200070E+03 0.175939E+03 0.790835E+02
Solute virial sum components: -0.629172E-10 0.472923E-11 -0.333979E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 165
The solute has been perturbed 625 times moved 441 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.02 max/2 at 0.09 max/3 at 0.17 max/5 at 0.28
Maximum of Pacc*|r| at |r|= 0.457 Maximum of Pacc*|r|**2 at |r|= 0.457
Testing for solvents not moved in 37 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 151 c= -0.8 0.1 -10.4 Eb= -23.297 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 56 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 37 successive trys
Largest number of successive rejections= 56 (for solvent 151)
The smallest, largest and mean solvent acceptance rates= 0.06957 0.48182 0.22195
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.234156 A ; 8.70868 degrees
The total displacement of the solvent system= 9.148086 A
The average solvent displacement square= 0.387442 A**2
The average total solvent displacement= 0.574367 A SD= 0.239884 A
The minimum and maximum total solvent displacements= 0.161380 1.361167 A
Average translational correlation between successive solvent moves= -0.16540
The acceptance-rate * average displacement**2= 0.012832 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.094543 A
Number of crossing to neighboring cells in the current run:
0 235 218 279 249 202 108 250 215 210
168 232 302 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end= 0.26974 0.99996 ( 15.46 57.29 deg)
Average solvent orientational correlation between start and end= 0.89194 +/- 0.12458 ( 51.10 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.6013E+02 0.8519E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1697E+02 0.1625E+02 0.1615E+02
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4118E+06 0.2431E+07 kcal/mol
The oldest position is 11379 configurations old for solvent 151 probability of getting stuck= 0.361E-03
N= 30000 E=-.2015428E+04 <E>= -2011.61 Emn= -2033.2 ( 16K) Emx= -1978.9 ( 28K) Us= -14.43 a=0.69 m= 0 MOV R
N= 40000 E=-.2033883E+04 <E>= -2013.95 Emn= -2042.6 ( 35K) Emx= -1978.9 ( 28K) Us= -14.59 a=0.69 m= 0 MOV R
N= 50000 E=-.2058190E+04 <E>= -2018.21 Emn= -2058.4 ( 49K) Emx= -1978.9 ( 28K) Us= -14.90 a=0.68 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.44371E+01 kcal/mol
Solute-solvent energy= -14.8987 SD= 1.7444 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.6539 SD= 1.73 kcal/mol Correlation coefficient= 0.99783
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.6214 kcal/mol
Solute-solvent energy contributions: 0.11407E+02 (1/r**12) -0.19003E+02 (1/r**6) -0.73029E+01 (1/r) kcal/mol
Pressure= -0.372151E+03 atm Virial sum= 0.489584E+03 kcal/mol/A Solute virial sum= -0.233421E-11 kcal/mol/A
Virial sum components= 0.214443E+03 0.149778E+03 0.125362E+03
Solute virial sum components: -0.140801E-11 0.208247E-11 -0.300866E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 468
The solute has been perturbed 1250 times moved 855 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.10 max/3 at 0.20 max/5 at 0.28
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.457
Testing for solvents not moved in 36 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 65 c= -2.1 4.9 3.9 Eb= -25.286 E(slt-slv/12-6-1)= 0.6 1.1 -0.3 ( 40 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 36 successive trys
Largest number of successive rejections= 40 (for solvent 65)
The smallest, largest and mean solvent acceptance rates= 0.09013 0.42739 0.22410
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.5 A
The average translational and rotational displacements per solvent step= 0.117889 A ; 4.37366 degrees
The total displacement of the solvent system= 12.337133 A
The average solvent displacement square= 0.704652 A**2
The average total solvent displacement= 0.766799 A SD= 0.341573 A
The minimum and maximum total solvent displacements= 0.069427 1.706874 A
Average translational correlation between successive solvent moves= -0.16461
The acceptance-rate * average displacement**2= 0.003274 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.047802 A
Number of crossing to neighboring cells in the current run:
0 295 233 349 319 226 156 322 264 238
202 291 353 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.18101 0.99958 ( -10.37 57.27 deg)
Average solvent orientational correlation between start and end= 0.85089 +/- 0.18074 ( 48.75 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4073E+02 0.4379E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.8118E+01 0.8474E+01 0.9002E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2790E+06 0.1250E+07 kcal/mol
The oldest position is 8101 configurations old for solvent 117 probability of getting stuck= 0.139E-01
N= 60000 E=-.2081018E+04 <E>= -2025.74 Emn= -2085.4 ( 58K) Emx= -1978.9 ( 28K) Us= -14.86 a=0.68 m= 0 MOV A
N= 70000 E=-.2061789E+04 <E>= -2030.93 Emn= -2085.4 ( 58K) Emx= -1978.9 ( 28K) Us= -14.79 a=0.68 m= 0 MOV A
N= 75000 E=-.2064816E+04 <E>= -2033.00 Emn= -2085.4 ( 58K) Emx= -1978.9 ( 28K) Us= -14.75 a=0.69 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.45007E+01 kcal/mol
Solute-solvent energy= -14.7526 SD= 1.5691 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.5241 SD= 1.56 kcal/mol Correlation coefficient= 0.99733
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.5120 kcal/mol
Solute-solvent energy contributions: 0.11705E+02 (1/r**12) -0.19515E+02 (1/r**6) -0.69430E+01 (1/r) kcal/mol
Pressure= -0.298091E+03 atm Virial sum= 0.468512E+03 kcal/mol/A Solute virial sum= 0.637843E-12 kcal/mol/A
Virial sum components= 0.199263E+03 0.130914E+03 0.138335E+03
Solute virial sum components: 0.258355E-12 -0.470026E-12 0.849514E-12
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 715
The solute has been perturbed 1875 times moved 1290 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.09 max/3 at 0.16 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.457
Testing for solvents not moved in 37 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 199 c= -6.2 3.4 -8.0 Eb= -21.269 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 37 successive trys
Largest number of successive rejections= 45 (for solvent 199)
The smallest, largest and mean solvent acceptance rates= 0.11782 0.38147 0.22163
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.8 A
The average translational and rotational displacements per solvent step= 0.075574 A ; 2.81441 degrees
The total displacement of the solvent system= 14.320038 A
The average solvent displacement square= 0.949368 A**2
The average total solvent displacement= 0.871440 A SD= 0.435845 A
The minimum and maximum total solvent displacements= 0.173826 2.432044 A
Average translational correlation between successive solvent moves= -0.16539
The acceptance-rate * average displacement**2= 0.001332 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.030465 A
Number of crossing to neighboring cells in the current run:
0 336 272 460 413 269 186 371 335 267
226 349 389 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.81358 0.99803 ( -46.61 57.18 deg)
Average solvent orientational correlation between start and end= 0.81199 +/- 0.21849 ( 46.52 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2390E+02 0.2928E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5661E+01 0.5451E+01 0.6107E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1637E+06 0.8355E+06 kcal/mol
The oldest position is 7882 configurations old for solvent 199 probability of getting stuck= 0.201E-01
N= 80000 E=-.2056164E+04 <E>= -2034.45 Emn= -2085.4 ( 58K) Emx= -1978.9 ( 28K) Us= -14.74 a=0.69 m= 0 MOV R
N= 90000 E=-.2085365E+04 <E>= -2037.32 Emn= -2096.1 ( 89K) Emx= -1978.9 ( 28K) Us= -14.81 a=0.69 m= 0 MOV A
N= 100000 E=-.2078670E+04 <E>= -2042.00 Emn= -2104.2 ( 91K) Emx= -1978.9 ( 28K) Us= -14.90 a=0.70 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.45007E+01 kcal/mol
Solute-solvent energy= -14.8968 SD= 1.5018 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.6817 SD= 1.50 kcal/mol Correlation coefficient= 0.99716
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.6961 kcal/mol
Solute-solvent energy contributions: 0.11498E+02 (1/r**12) -0.19466E+02 (1/r**6) -0.69290E+01 (1/r) kcal/mol
Pressure= -0.179466E+03 atm Virial sum= 0.434760E+03 kcal/mol/A Solute virial sum= 0.936820E-12 kcal/mol/A
Virial sum components= 0.164471E+03 0.128342E+03 0.141947E+03
Solute virial sum components: 0.258126E-12 0.763575E-12 -0.848805E-13
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 962
The solute has been perturbed 2500 times moved 1739 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.09 max/3 at 0.18 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 37 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 35 (for solvent 14)
The smallest, largest and mean solvent acceptance rates= 0.11565 0.37500 0.21979
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.1 A
The average translational and rotational displacements per solvent step= 0.056073 A ; 2.09676 degrees
The total displacement of the solvent system= 16.060534 A
The average solvent displacement square= 1.194170 A**2
The average total solvent displacement= 0.984977 A SD= 0.473277 A
The minimum and maximum total solvent displacements= 0.147759 2.650665 A
Average translational correlation between successive solvent moves= -0.16909
The acceptance-rate * average displacement**2= 0.000728 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.022427 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10756E-04 0.97904E-05 0.97921E-05
Number of crossing to neighboring cells in the current run:
0 351 300 542 467 287 213 400 379 316
251 389 412 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.71000 0.99933 ( -40.68 57.26 deg)
Average solvent orientational correlation between start and end= 0.77508 +/- 0.24913 ( 44.41 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1430E+02 0.2310E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4244E+01 0.4406E+01 0.4251E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.9793E+05 0.6593E+06 kcal/mol
The oldest position is 10016 configurations old for solvent 14 probability of getting stuck= 0.185E-02
Average from 1 to 100000 : <U>= -0.2041999E+04 <Uslt>= -0.1489684E+02
Average from 1 to 100000 : <Uslt(12,6,1)>= 0.1149834E+02 -0.1946619E+02 -0.6928993E+01
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+01+ + 0.9500E+00
+ +
+ +
+ +
+ +
0.1600E+01+ + 0.9000E+00
+o +
+ +
+ +
+ +
0.1400E+01+ o + 0.8500E+00
+ +
+ +
+ +
+ o +
0.1200E+01+ + 0.8000E+00
+ *+
+ +
+ o+
+ +
0.1000E+01+ + 0.7500E+00
+ +
+ * +
+ +
+ +
0.8000E+00+ + 0.7000E+00
+ +
+ +
+ * +
+ +
0.6000E+00+ + 0.6500E+00
+ +
+ +
+ +
+ +
0.4000E+00+ + 0.6000E+00
+* +
+ +
+ +
+ +
0.2000E+00+ + 0.5500E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.5000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.250E+05 0.326E+05 0.402E+05 0.477E+05 0.553E+05 0.629E+05 0.705E+05 0.780E+05 0.856E+05 0.932E+05 0.101E+06
Checkpoint file is saved on file glycine.2.ckp at Nmc= 100000
+++++ Run number is incremented to 3
Current coordinates are saved on file glycine.3.crd
Date: Tue May 25 14:29:35 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 2 seconds
MMC> Input line 32 : STOP
Basic self test passed (is= 1 Nmc= 100000) Edev= 0.455E-12
Date: Tue May 25 14:29:35 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 2 seconds
+++++ Closing unit 10
----- at least 12 WARNING messages were issued
Normal termination at nMC= 100000