Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.70E+38 0.10+301 Number of bits per word in a bitmap= 31
Maximum number of atoms=15996, solvents+1=3000, solute atoms=4000, solvent atoms/molecule=4
Program was last modified on 07/19/1010, simulation and proximity common blocks were last modified on 07/09/2010 and 02/12/2009, resp.
Date: Mon Jul 19 18:24:45 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/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 AMBR ! 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
Number of different atom types found in the solute= 8
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 = 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 -2.28900)
R U N I N F O R M A T I O N:
TITL:
TITL:
FILE: Run number= 1
Estimated memory use: over 58.0 Mb
Checkpoint file=glycine.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 100000
Result summary printed at every 10000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 25000 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
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
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 (AMBER)
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: The solvent parameters for solute-solvent interactions are implied by the solute
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
NSLV: Number of solvents= 215 Number of atoms= 870
SLTA: Solute: number of atoms= 10 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: pf code lib label fcg x y z charge eps sigma molec grp mov res atom rslta ixgr grp
1 O 35 AMBR O2 2.131 -1.202 -0.377 -0.279 0.200 2.851 1 1 SLTEO2 1.400
2 O 34 AMBR O C=O 2.096 1.058 0.348 -0.261 0.200 2.851 1 1 SLTEO 1.400
3 N 33 AMBR NT >N- -0.549 -1.370 0.000 -0.386 0.120 3.296 1 1 SLTENT 1.500
4 C 1 AMBR C C=O 1.526 0.000 0.000 0.295 0.120 3.296 1 1 SLTEC 1.600
5 C 18 AMBR CT >C< GM 0.000 0.000 0.000 -0.041 0.060 3.207 1 1 SLTECT 1.600
6 H 20 AMBR pH2 -NH2 -1.602 -1.374 0.044 0.148 0.020 1.782 1 1 SLTEH2 1.200
7 H 20 AMBR pH2 -NH2 -0.249 -1.903 -0.836 0.158 0.020 1.782 1 1 SLTEH2 1.200
8 H 22 AMBR HC -0.351 0.514 -0.895 0.062 0.038 2.450 1 1 SLTEHC 1.200
9 H 22 AMBR HC -0.381 0.536 0.868 0.087 0.038 2.450 1 1 SLTEHC 1.200
10 H 23 AMBR pHO -OH 3.068 -0.947 -0.337 0.216 0.020 1.782 1 1 SLTEHO 1.200
Center of mass: 1.04916 -0.32894 -0.02170 Mass= 75.06765 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
SLVA: Description of the solvent interacting with each other (solute-solvent interactions may use different values)
SLVA: 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
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: 0.54559638E+11 -.37873436E+01 0.54559638E+11 0.00000000E+00 0.20759535E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.15206403E+02 0.17282356E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.62173059E+12 -.35388944E+02 -.62173059E+12
Solute-solvent energy terms: 0.68223E+01 (1/r**12) -0.10896E+02 (1/r**6) 0.28657E+00 (1/r) Solvent energy/molec= 999.998 kcal/mol
----- WARNING: 88 solvent pairs overlap
Full self test passed (is= 216 Nmc= 0) Edev= 0.468E-04
Full self test passed (is= 1 Nmc= 0) Edev= 0.468E-04
Solute coordination number accumulation is turned off
N= 10000 E=-.1108598E+04 <E>=0.1481E+09 Emn= -1108.7 ( 9K) Emx=0.546E+11 ( 0K) Us= -5.93 a=0.66 m= 0 MOV A
N= 20000 E=-.1690531E+04 <E>=0.7403E+08 Emn= -1693.2 ( 19K) Emx=0.546E+11 ( 0K) Us= -8.01 a=0.66 m= 0 MOV A
N= 25000 E=-.1772346E+04 <E>=0.5923E+08 Emn= -1774.6 ( 24K) Emx=0.546E+11 ( 0K) Us= -9.02 a=0.69 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= -9.0183 SD= 4.3056 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.8206 SD= 4.29 kcal/mol Correlation coefficient= 0.99972
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.7271 kcal/mol
Solute-solvent energy contributions: 0.11402E+02 (1/r**12) -0.16938E+02 (1/r**6) -0.34823E+01 (1/r) kcal/mol
Pressure= 0.237234E+10 atm Virial sum= -0.674991E+09 kcal/mol/A Solute virial sum= 0.898472E-11 kcal/mol/A
Virial sum components= -0.952122E+08 -0.433526E+09 -0.146252E+09
Solute virial sum components: 0.438660E-10 -0.756178E-10 0.407365E-10
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 610
The solute has been perturbed 625 times moved 430 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.11 max/3 at 0.23 max/5 at 0.44
Maximum of Pacc*|r| at |r|= 0.372 Maximum of Pacc*|r|**2 at |r|= 0.410
Testing for solvents not moved in 24 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 52 c= 8.6 -0.8 0.8 Eb= -8.723 E(slt-slv/12-6-1)= 0.0 0.0 0.2 ( 32 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 24 successive trys
Largest number of successive rejections= 32 (for solvent 52)
The smallest, largest and mean solvent acceptance rates= 0.15323 0.56303 0.31097
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.9 A
The average translational and rotational displacements per solvent step= 0.244752 A ; 9.49885 degrees
The total displacement of the solvent system= 25.414145 A
The average solvent displacement square= 2.990179 A**2
The average total solvent displacement= 1.599661 A SD= 0.656708 A
The minimum and maximum total solvent displacements= 0.046305 3.874164 A
Average translational correlation between successive solvent moves= -0.04121
The acceptance-rate * average displacement**2= 0.019193 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.132830 A
Number of crossing to neighboring cells in the current run:
0 43 46 12 29 32 39 23 28 48
89 34 13 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.62448 0.99748 ( -35.78 57.15 deg)
Average solvent orientational correlation between start and end= 0.60955 +/- 0.34230 ( 34.92 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3725E+03 0.1421E+15
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9373E+11 0.4055E+12 0.3862E+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= 0.2551E+07 0.4055E+19 kcal/mol
The oldest position is 5426 configurations old for solvent 52 probability of getting stuck= 0.134E-01
N= 30000 E=-.1813148E+04 <E>=0.4935E+08 Emn= -1816.2 ( 29K) Emx=0.546E+11 ( 0K) Us= -10.09 a=0.70 m= 0 MOV A
N= 40000 E=-.1883349E+04 <E>=0.3702E+08 Emn= -1892.7 ( 39K) Emx=0.546E+11 ( 0K) Us= -10.87 a=0.70 m= 0 MOV A
N= 50000 E=-.1897517E+04 <E>=0.2961E+08 Emn= -1919.6 ( 44K) Emx=0.546E+11 ( 0K) Us= -11.16 a=0.73 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= -11.1582 SD= 3.8478 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -11.0050 SD= 3.85 kcal/mol Correlation coefficient= 0.99956
Solute solvent energy with inscribed sphere cutoff reweighted average= -11.0612 kcal/mol
Solute-solvent energy contributions: 0.96524E+01 (1/r**12) -0.16715E+02 (1/r**6) -0.40952E+01 (1/r) kcal/mol
Pressure= 0.118617E+10 atm Virial sum= -0.337495E+09 kcal/mol/A Solute virial sum= 0.181323E-10 kcal/mol/A
Virial sum components= -0.476060E+08 -0.216763E+09 -0.731262E+08
Solute virial sum components: 0.454884E-11 0.588243E-11 0.770099E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 944
The solute has been perturbed 1250 times moved 913 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.11 max/3 at 0.22 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.210 Maximum of Pacc*|r|**2 at |r|= 0.410
Testing for solvents not moved in 28 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 149 c= -0.4 -1.0 -10.3 Eb= -18.775 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 38 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 28 successive trys
Largest number of successive rejections= 38 (for solvent 149)
The smallest, largest and mean solvent acceptance rates= 0.15721 0.50885 0.27495
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.101565 A ; 3.85786 degrees
The total displacement of the solvent system= 28.921738 A
The average solvent displacement square= 3.872532 A**2
The average total solvent displacement= 1.817461 A SD= 0.754563 A
The minimum and maximum total solvent displacements= 0.367246 4.623900 A
Average translational correlation between successive solvent moves= -0.09119
The acceptance-rate * average displacement**2= 0.002954 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.049392 A
Number of crossing to neighboring cells in the current run:
0 96 55 43 71 64 61 71 100 70
141 54 35 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.75147 0.99473 ( -43.06 56.99 deg)
Average solvent orientational correlation between start and end= 0.49711 +/- 0.42297 ( 28.48 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1684E+02 0.2915E+10
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1923E+07 0.8318E+07 0.7923E+06
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= 0.1153E+06 0.8318E+14 kcal/mol
The oldest position is 9599 configurations old for solvent 149 probability of getting stuck= 0.112E-03
N= 60000 E=-.1934148E+04 <E>=0.2468E+08 Emn= -1947.3 ( 57K) Emx=0.546E+11 ( 0K) Us= -11.33 a=0.74 m= 0 MOV A
N= 70000 E=-.1952197E+04 <E>=0.2115E+08 Emn= -1959.2 ( 69K) Emx=0.546E+11 ( 0K) Us= -11.42 a=0.74 m= 0 MOV R
N= 75000 E=-.1974995E+04 <E>=0.1974E+08 Emn= -1980.6 ( 74K) Emx=0.546E+11 ( 0K) Us= -11.46 a=0.74 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= -11.4563 SD= 3.2068 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -11.3126 SD= 3.22 kcal/mol Correlation coefficient= 0.99942
Solute solvent energy with inscribed sphere cutoff reweighted average= -11.3749 kcal/mol
Solute-solvent energy contributions: 0.93600E+01 (1/r**12) -0.17024E+02 (1/r**6) -0.37921E+01 (1/r) kcal/mol
Pressure= 0.790780E+09 atm Virial sum= -0.224997E+09 kcal/mol/A Solute virial sum= 0.370164E-11 kcal/mol/A
Virial sum components= -0.317373E+08 -0.144509E+09 -0.487508E+08
Solute virial sum components: 0.885731E-12 0.159164E-11 0.122427E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1250
The solute has been perturbed 1875 times moved 1384 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.11 max/3 at 0.20 max/5 at 0.31
Maximum of Pacc*|r| at |r|= 0.210 Maximum of Pacc*|r|**2 at |r|= 0.410
Testing for solvents not moved in 30 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 71 c= -3.9 -9.6 2.6 Eb= -22.044 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 38 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 30 successive trys
Largest number of successive rejections= 38 (for solvent 71)
The smallest, largest and mean solvent acceptance rates= 0.15323 0.45092 0.26092
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.069118 A ; 2.62446 degrees
The total displacement of the solvent system= 31.368021 A
The average solvent displacement square= 4.555337 A**2
The average total solvent displacement= 1.973219 A SD= 0.813477 A
The minimum and maximum total solvent displacements= 0.109713 4.368911 A
Average translational correlation between successive solvent moves= -0.11131
The acceptance-rate * average displacement**2= 0.001304 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.032086 A
Number of crossing to neighboring cells in the current run:
0 107 65 67 122 97 101 105 148 115
203 80 54 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.83393 0.99750 ( -47.78 57.15 deg)
Average solvent orientational correlation between start and end= 0.43110 +/- 0.45491 ( 24.70 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1773E+02 0.3989E+05
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3212E+02 0.1191E+03 0.1652E+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= 0.1214E+06 0.1138E+10 kcal/mol
The oldest position is 7838 configurations old for solvent 71 probability of getting stuck= 0.299E-02
N= 80000 E=-.1974266E+04 <E>=0.1851E+08 Emn= -1997.5 ( 76K) Emx=0.546E+11 ( 0K) Us= -11.51 a=0.74 m= 0 MOV A
N= 90000 E=-.1990833E+04 <E>=0.1645E+08 Emn= -1997.5 ( 76K) Emx=0.546E+11 ( 0K) Us= -11.48 a=0.74 m= 0 MOV R
N= 100000 E=-.2007254E+04 <E>=0.1481E+08 Emn= -2023.0 ( 99K) Emx=0.546E+11 ( 0K) Us= -11.54 a=0.75 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= -11.5373 SD= 2.8239 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -11.4149 SD= 2.83 kcal/mol Correlation coefficient= 0.99920
Solute solvent energy with inscribed sphere cutoff reweighted average= -11.4832 kcal/mol
Solute-solvent energy contributions: 0.89958E+01 (1/r**12) -0.16913E+02 (1/r**6) -0.36199E+01 (1/r) kcal/mol
Pressure= 0.593085E+09 atm Virial sum= -0.168748E+09 kcal/mol/A Solute virial sum= 0.105438E-11 kcal/mol/A
Virial sum components= -0.238030E+08 -0.108381E+09 -0.365631E+08
Solute virial sum components: 0.731356E-12 0.191034E-12 0.131994E-12
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1544
The solute has been perturbed 2500 times moved 1871 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.10 max/3 at 0.48 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 31 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 7 c= 1.6 -8.8 -1.0 Eb= -22.903 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 33 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 31 successive trys
Largest number of successive rejections= 33 (for solvent 7)
The smallest, largest and mean solvent acceptance rates= 0.15618 0.42723 0.25261
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.052896 A ; 1.96382 degrees
The total displacement of the solvent system= 32.242405 A
The average solvent displacement square= 4.812837 A**2
The average total solvent displacement= 2.028858 A SD= 0.834609 A
The minimum and maximum total solvent displacements= 0.394080 4.039642 A
Average translational correlation between successive solvent moves= -0.12384
The acceptance-rate * average displacement**2= 0.000741 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.023858 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.24302E-04 0.18806E-04 0.10300E-04
Number of crossing to neighboring cells in the current run:
0 149 95 101 154 132 153 124 174 136
243 146 82 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.87255 0.99813 ( -49.99 57.19 deg)
Average solvent orientational correlation between start and end= 0.39351 +/- 0.46867 ( 22.55 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.9423E+01 0.2236E+02
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4206E+01 0.4447E+01 0.4214E+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= 0.6453E+05 0.6379E+06 kcal/mol
The oldest position is 5820 configurations old for solvent 7 probability of getting stuck= 0.799E-01
Average from 1 to 100000 : <U>= 0.1480513E+08 <Uslt>= -0.1153735E+02
Average from 1 to 100000 : <Uslt(12,6,1)>= 0.8995847E+01 -0.1691328E+02 -0.3619913E+01
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.5400E+01+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.4800E+01+ *+ 0.8000E+00
+ +
+ +
+ * +
+ +
0.4200E+01+ + 0.7000E+00
+ +
+ +
+ * +
+ +
0.3600E+01+o + 0.6000E+00
+ +
+ +
+ +
+ +
0.3000E+01+ + 0.5000E+00
+* o +
+ +
+ +
+ o +
0.2400E+01+ + 0.4000E+00
+ o+
+ +
+ +
+ +
0.1800E+01+ + 0.3000E+00
+ +
+ +
+ +
+ +
0.1200E+01+ + 0.2000E+00
+ +
+ +
+ +
+ +
0.6000E+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: Mon Jul 19 18:25:21 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 36 seconds (system time= 0.73 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 = 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 58.0 Mb
Checkpoint file=glycine.2.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 100000
Result summary printed at every 10000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 25000 steps
SEED: Random number seed=17683.*2^48 + 16643.*2^32 + 17336.*2^16 + 55635. Scrambler seed= 22147
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
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
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 (AMBER)
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: The solvent parameters for solute-solvent interactions are implied by the solute
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
NSLV: Number of solvents= 215 Number of atoms= 870
SLTA: Solute: number of atoms= 10 consisting of 1 molecules(see mmc.html for the explanation of the items below)
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
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.20072535E+04 -.12714059E+02 -.19966154E+04 0.00000000E+00 0.20759540E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.15206403E+02 0.17282357E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.17504277E+03 0.19738072E+02 0.15530470E+03
Solute-solvent energy terms: 0.72583E+01 (1/r**12) -0.16548E+02 (1/r**6) -0.34239E+01 (1/r) Solvent energy/molec= -9.287 kcal/mol
Full self test passed (is= 216 Nmc= 0) Edev= 0.711E-13
Full self test passed (is= 1 Nmc= 0) Edev= 0.711E-13
Solute coordination number accumulation is turned off
N= 10000 E=-.2025056E+04 <E>= -2006.61 Emn= -2033.6 ( 8K) Emx= -1983.6 ( 3K) Us= -13.16 a=0.76 m= 0 MOV A
N= 20000 E=-.2022026E+04 <E>= -2010.46 Emn= -2039.2 ( 12K) Emx= -1981.1 ( 17K) Us= -13.51 a=0.71 m= 0 MOV R
N= 25000 E=-.2015735E+04 <E>= -2014.44 Emn= -2044.0 ( 22K) Emx= -1981.1 ( 17K) Us= -13.29 a=0.70 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.40592E+01 kcal/mol
Solute-solvent energy= -13.2889 SD= 1.3115 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.4670 SD= 1.34 kcal/mol Correlation coefficient= 0.99720
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.5281 kcal/mol
Solute-solvent energy contributions: 0.98479E+01 (1/r**12) -0.18084E+02 (1/r**6) -0.50526E+01 (1/r) kcal/mol
Pressure= 0.456183E+03 atm Virial sum= 0.253902E+03 kcal/mol/A Solute virial sum= 0.340132E-10 kcal/mol/A
Virial sum components= 0.113931E+03 0.627113E+02 0.772592E+02
Solute virial sum components: -0.875472E-11 0.377661E-10 0.500191E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 190
The solute has been perturbed 625 times moved 440 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.02 max/2 at 0.07 max/3 at 0.18 max/5 at 0.28
Maximum of Pacc*|r| at |r|= 0.162 Maximum of Pacc*|r|**2 at |r|= 0.419
Testing for solvents not moved in 36 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 26 (for solvent 211)
The smallest, largest and mean solvent acceptance rates= 0.05000 0.42202 0.22207
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.9 A
The average translational and rotational displacements per solvent step= 0.232592 A ; 8.60976 degrees
The total displacement of the solvent system= 10.629970 A
The average solvent displacement square= 0.523131 A**2
The average total solvent displacement= 0.648975 A SD= 0.319316 A
The minimum and maximum total solvent displacements= 0.100902 1.898834 A
Average translational correlation between successive solvent moves= -0.16562
The acceptance-rate * average displacement**2= 0.012666 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.093903 A
Number of crossing to neighboring cells in the current run:
0 184 100 124 195 142 181 152 190 145
283 187 102 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end= 0.09833 0.99951 ( 5.63 57.27 deg)
Average solvent orientational correlation between start and end= 0.87750 +/- 0.14756 ( 50.28 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.5631E+02 0.9157E+02
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1776E+02 0.1738E+02 0.1747E+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= 0.3856E+06 0.2613E+07 kcal/mol
The oldest position is 5572 configurations old for solvent 120 probability of getting stuck= 0.271E+00
N= 30000 E=-.2031881E+04 <E>= -2014.74 Emn= -2044.0 ( 22K) Emx= -1981.1 ( 17K) Us= -12.78 a=0.72 m= 0 MOV A
N= 40000 E=-.2020184E+04 <E>= -2017.35 Emn= -2044.0 ( 22K) Emx= -1981.1 ( 17K) Us= -12.52 a=0.73 m= 0 MOV A
N= 50000 E=-.2063745E+04 <E>= -2021.10 Emn= -2064.6 ( 49K) Emx= -1981.1 ( 17K) Us= -12.57 a=0.74 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46598E+01 kcal/mol
Solute-solvent energy= -12.5689 SD= 1.5445 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.7475 SD= 1.57 kcal/mol Correlation coefficient= 0.99814
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.8336 kcal/mol
Solute-solvent energy contributions: 0.91416E+01 (1/r**12) -0.17435E+02 (1/r**6) -0.42751E+01 (1/r) kcal/mol
Pressure= 0.830047E+03 atm Virial sum= 0.147528E+03 kcal/mol/A Solute virial sum= -0.738902E-11 kcal/mol/A
Virial sum components= 0.853761E+02 0.364911E+02 0.256607E+02
Solute virial sum components: 0.317694E-11 -0.239979E-11 -0.816617E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 469
The solute has been perturbed 1250 times moved 922 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.07 max/3 at 0.18 max/5 at 0.28
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.410
Testing for solvents not moved in 36 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 27 (for solvent 35)
The smallest, largest and mean solvent acceptance rates= 0.07983 0.37229 0.22217
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.5 A
The average translational and rotational displacements per solvent step= 0.116274 A ; 4.37994 degrees
The total displacement of the solvent system= 12.637258 A
The average solvent displacement square= 0.739353 A**2
The average total solvent displacement= 0.761394 A SD= 0.399540 A
The minimum and maximum total solvent displacements= 0.093355 2.318324 A
Average translational correlation between successive solvent moves= -0.16348
The acceptance-rate * average displacement**2= 0.003178 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.047157 A
Number of crossing to neighboring cells in the current run:
0 232 118 161 266 173 200 176 219 195
323 234 125 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.16166 0.99926 ( -9.26 57.25 deg)
Average solvent orientational correlation between start and end= 0.82223 +/- 0.20073 ( 47.11 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2503E+02 0.4650E+02
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9285E+01 0.9258E+01 0.8851E+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= 0.1714E+06 0.1327E+07 kcal/mol
The oldest position is 6777 configurations old for solvent 74 probability of getting stuck= 0.673E-01
N= 60000 E=-.2070518E+04 <E>= -2028.28 Emn= -2086.4 ( 57K) Emx= -1981.1 ( 17K) Us= -12.70 a=0.72 m= 0 MOV A
N= 70000 E=-.2057177E+04 <E>= -2034.79 Emn= -2092.3 ( 66K) Emx= -1981.1 ( 17K) Us= -12.57 a=0.73 m= 0 MOV A
N= 75000 E=-.2086260E+04 <E>= -2037.68 Emn= -2096.8 ( 74K) Emx= -1981.1 ( 17K) Us= -12.39 a=0.73 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.46598E+01 kcal/mol
Solute-solvent energy= -12.3864 SD= 1.7225 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.5703 SD= 1.77 kcal/mol Correlation coefficient= 0.99792
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.7133 kcal/mol
Solute-solvent energy contributions: 0.10166E+02 (1/r**12) -0.17924E+02 (1/r**6) -0.46279E+01 (1/r) kcal/mol
Pressure= 0.661269E+03 atm Virial sum= 0.195550E+03 kcal/mol/A Solute virial sum= -0.365202E-11 kcal/mol/A
Virial sum components= 0.975459E+02 0.558876E+02 0.421163E+02
Solute virial sum components: -0.939824E-12 -0.161945E-11 -0.109274E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 744
The solute has been perturbed 1875 times moved 1366 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.07 max/3 at 0.18 max/5 at 0.28
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
Solvent 57 c= -4.6 4.1 9.8 Eb= -21.998 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 57)
The smallest, largest and mean solvent acceptance rates= 0.08992 0.39883 0.21983
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.3 A
The average translational and rotational displacements per solvent step= 0.075912 A ; 2.79416 degrees
The total displacement of the solvent system= 15.119587 A
The average solvent displacement square= 1.058342 A**2
The average total solvent displacement= 0.921040 A SD= 0.458288 A
The minimum and maximum total solvent displacements= 0.090580 2.385513 A
Average translational correlation between successive solvent moves= -0.16428
The acceptance-rate * average displacement**2= 0.001340 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.030593 A
Number of crossing to neighboring cells in the current run:
0 299 158 213 296 206 259 219 248 263
347 257 133 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.03277 0.99861 ( -1.88 57.22 deg)
Average solvent orientational correlation between start and end= 0.79796 +/- 0.24272 ( 45.72 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2376E+02 0.2978E+02
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5837E+01 0.6175E+01 0.5850E+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= 0.1627E+06 0.8497E+06 kcal/mol
The oldest position is 7767 configurations old for solvent 142 probability of getting stuck= 0.280E-01
N= 80000 E=-.2089992E+04 <E>= -2040.81 Emn= -2100.8 ( 78K) Emx= -1981.1 ( 17K) Us= -12.28 a=0.72 m= 0 MOV A
N= 90000 E=-.2131955E+04 <E>= -2047.66 Emn= -2140.3 ( 89K) Emx= -1981.1 ( 17K) Us= -12.26 a=0.72 m= 0 MOV R
N= 100000 E=-.2080910E+04 <E>= -2053.39 Emn= -2140.3 ( 89K) Emx= -1981.1 ( 17K) Us= -12.18 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= 0.47365E+01 kcal/mol
Solute-solvent energy= -12.1756 SD= 1.6232 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.3285 SD= 1.67 kcal/mol Correlation coefficient= 0.99758
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.4846 kcal/mol
Solute-solvent energy contributions: 0.10758E+02 (1/r**12) -0.18296E+02 (1/r**6) -0.46366E+01 (1/r) kcal/mol
Pressure= 0.530480E+03 atm Virial sum= 0.232763E+03 kcal/mol/A Solute virial sum= -0.502030E-11 kcal/mol/A
Virial sum components= 0.121690E+03 0.633094E+02 0.477631E+02
Solute virial sum components: -0.158554E-12 -0.209706E-11 -0.276469E-11
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1006
The solute has been perturbed 2500 times moved 1785 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.05 max/3 at 0.18 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.172 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 38 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Solvent 66 c= 5.8 -2.6 -1.5 Eb= -24.475 E(slt-slv/12-6-1)= 0.0 0.1 -0.2 ( 42 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 38 successive trys
Largest number of successive rejections= 42 (for solvent 66)
The smallest, largest and mean solvent acceptance rates= 0.10643 0.41150 0.21588
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.5 A
The average translational and rotational displacements per solvent step= 0.054390 A ; 1.99759 degrees
The total displacement of the solvent system= 16.607597 A
The average solvent displacement square= 1.276909 A**2
The average total solvent displacement= 1.011963 A SD= 0.502831 A
The minimum and maximum total solvent displacements= 0.079862 2.678590 A
Average translational correlation between successive solvent moves= -0.16536
The acceptance-rate * average displacement**2= 0.000675 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.021692 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.10050E-04 0.10751E-04 0.87427E-05
Number of crossing to neighboring cells in the current run:
0 351 219 256 356 266 312 270 321 329
379 286 146 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.22016 0.99807 ( -12.61 57.19 deg)
Average solvent orientational correlation between start and end= 0.78651 +/- 0.23165 ( 45.06 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2830E+02 0.2239E+02
Solute, solvent mass= 75.0676 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.4455E+01 0.4398E+01 0.4228E+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= 0.1938E+06 0.6389E+06 kcal/mol
The oldest position is 9603 configurations old for solvent 24 probability of getting stuck= 0.381E-02
Average from 1 to 100000 : <U>= -0.2053391E+04 <Uslt>= -0.1217555E+02
Average from 1 to 100000 : <Uslt(12,6,1)>= 0.1075753E+02 -0.1829646E+02 -0.4636628E+01
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+01+ + 0.9500E+00
+ +
+ +
+ +
+ +
0.1600E+01+ + 0.9000E+00
+ +
+ +
+o +
+ +
0.1400E+01+ + 0.8500E+00
+ +
+ +
+ o +
+ *+
0.1200E+01+ + 0.8000E+00
+ o +
+ 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: Mon Jul 19 18:25:57 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 12 seconds (system time= 1.61 seconds)
MMC> Input line 32 : STOP
Basic self test passed (is= 1 Nmc= 100000) Edev= 0.711E-13
Date: Mon Jul 19 18:24:48 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 15 seconds (system time= 1.99 seconds)
+++++ Closing unit 10
----- at least 12 WARNING messages were issued
Normal termination at nMC= 100000
Input line 32 : STOP
Basic self test passed (is= 1 Nmc= 100000) Edev= 0.711E-13
Date: Mon Jul 19 18:25:57 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 12 seconds (system time= 1.61 seconds)
+++++ Closing unit 10
----- at least 12 WARNING messages were issued
Normal termination at nMC= 100000