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 14:29:47 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : FILE alaval
MMC> Input line 2 : TITL compacted alaval
MMC> Input line 3 : TITL PHS, 2 shells
MMC> Input line 4 : HRDW VC32
MMC> Input line 5 : NSLV 190
MMC> Input line 6 : TEMP 298.0
MMC> Input line 7 : SUUC SPGC 21.00
MMC> Input line 8 : SVVC SPCC 21.00
MMC> Input line 9 : SUVC SPGC 21.00
MMC> Input line 10 : PBCN PHS RSIG UPML 0.15 3.0 8.0 1.0 21.0 0.997 100 1000.0 3.0
MMC> Input line 11 : STEP 0.00 0.0 0.40 30.0 20
MMC> Input line 12 : SUPT CHRM
MMC> Input line 13 : SVPT TIP3 TIP3
MMC> Input line 14 : MIXR ARGE
MMC> Input line 15 : SLTA SMPL MMC FILE 56
MMC> Input line 16 : SAMP METC MOVE SHCY
MMC> Input line 17 : PART UNIF SHCY CYCI 0.1
MMC> Input line 18 : PRMF CHRM par_all22_prot_na.inp
MMC> Input line 19 : TORD ALL SING 30.0
Number of potentially flexible rings found= 0
Parameter file par_all22_prot_na.inp in Charmm format has been opened
Parameter file title: *>>>>>>>>>>>> Combined Parameter File for Proteins <<<<<<<<<<<<<
Torsion parameter list is dimensioned to 4000 used= 665
Torsion data arrays are dimensioned to 74400 (TA, maxtslt), used= 129
Torsion atom list arrays are dimensioned to 74400 (TA, maxtslt), used= 241
MMC> Input line 20 : CNFG READ ASCI
MMC> Input line 21 : RUNS 200000 5000 100000 90000 9000000 90000000 1
Maximum difference between solute coordinates on file alaval.crd and the input file (read by the SLTA key)= 0.00000 A
Both torsions and solute molecule moves are active: solute coordinates have been regenerated from torsion angles
Solute check is repeated
Maximum difference between solute coordinates on file alaval.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: compacted alaval
TITL: PHS, 2 shells
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=alaval.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 200000
Result summary printed at every 5000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 9000000 steps
Full results printed and bulk distributions saved at every 100000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=52342.*2^48 + 9220.*2^32 + 1314.*2^16 + 43653. Scrambler seed= 1357
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-01 0.1E+00 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 56 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 a 21.0000 A spherical cutoff
SUUC: Solute-solute interactions are limited to group center distances of 21.00 A
SETC FC14: The 1-4 interactions are included with a factor of 1.00 for electrostatic and of 1.00 for VdW terms
SVVC: Solvent-solvent interactions use a 21.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 23.00 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 alaval.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:
PART: Solute torsion space is also sampled
----- WARNING: torsion angle distribution calculation is inactive - to activate, increase maxtagrid (#TD) and recompile
TORD: All rotatable bonds will be sampled
PART: Torsion angle sampling is uniform
PAR*: Selection strategy of solute molecules for torsion moves: shuffled-cyclic
PART: Selection strategy of torsion angles: reverse cyclic
TORD: Default stepsize for simple torsions= 30.00000
TORD: Default stepsize for loop torsions= 10.00000
TORD: Simple torsions farther than 56 atoms from the end of its chain will be disabled
PRMF: Parameter file used for torsion potential: par_all22_prot_na.inp
TORD: Torsion group 1 (selection weight= 0.04762; (1st) initial value= 22.825 deg) :
TORD: Torsion 1 ( 1): 24 VAL HA - 23 VAL CA - 21 VAL N - 19 GLY C , 21 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 2 (selection weight= 0.04762; (1st) initial value= 177.769 deg) :
TORD: Torsion 2 ( 2): 23 VAL CA - 21 VAL N - 19 GLY C - 16 GLY CA , 19 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 3 (selection weight= 0.04762; (1st) initial value= 179.593 deg) :
TORD: Torsion 3 ( 3): 21 VAL N - 19 GLY C - 16 GLY CA - 14 GLY N , 17 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 4 (selection weight= 0.04762; (1st) initial value=-177.898 deg) :
TORD: Torsion 4 ( 4): 19 GLY C - 16 GLY CA - 14 GLY N - 12 GLY C , 14 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 5 (selection weight= 0.04762; (1st) initial value=-179.786 deg) :
TORD: Torsion 5 ( 5): 16 GLY CA - 14 GLY N - 12 GLY C - 9 GLY CA , 12 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 6 (selection weight= 0.04762; (1st) initial value= 179.879 deg) :
TORD: Torsion 6 ( 6): 14 GLY N - 12 GLY C - 9 GLY CA - 7 GLY N , 10 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 7 (selection weight= 0.04762; (1st) initial value= 179.684 deg) :
TORD: Torsion 7 ( 7): 12 GLY C - 9 GLY CA - 7 GLY N - 5 GLY CY , 7 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 8 (selection weight= 0.04762; (1st) initial value= 179.970 deg) :
TORD: Torsion 8 ( 8): 9 GLY CA - 7 GLY N - 5 GLY CY - 1 GLY CAY , 5 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 9 (selection weight= 0.04762; (1st) initial value= -60.415 deg) :
TORD: Torsion 9 ( 9): 7 GLY N - 5 GLY CY - 1 GLY CAY - 2 GLY HY1 , 3 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 10 (selection weight= 0.04762; (1st) initial value= 127.868 deg) :
TORD: Torsion 10 ( 10): 21 VAL N - 23 VAL CA - 35 VAL C - 37 GLY N , 21 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 11 (selection weight= 0.04762; (1st) initial value= 179.911 deg) :
TORD: Torsion 11 ( 11): 23 VAL CA - 35 VAL C - 37 GLY N - 39 GLY CA , 19 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 12 (selection weight= 0.04762; (1st) initial value=-176.112 deg) :
TORD: Torsion 12 ( 12): 35 VAL C - 37 GLY N - 39 GLY CA - 42 GLY C , 17 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 13 (selection weight= 0.04762; (1st) initial value=-178.645 deg) :
TORD: Torsion 13 ( 13): 37 GLY N - 39 GLY CA - 42 GLY C - 44 GLY N , 14 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 14 (selection weight= 0.04762; (1st) initial value= 179.874 deg) :
TORD: Torsion 14 ( 14): 39 GLY CA - 42 GLY C - 44 GLY N - 46 GLY CA , 12 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 15 (selection weight= 0.04762; (1st) initial value= 179.782 deg) :
TORD: Torsion 15 ( 15): 42 GLY C - 44 GLY N - 46 GLY CA - 49 GLY C , 10 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 16 (selection weight= 0.04762; (1st) initial value= 179.241 deg) :
TORD: Torsion 16 ( 16): 44 GLY N - 46 GLY CA - 49 GLY C - 51 GLY NT , 7 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 17 (selection weight= 0.04762; (1st) initial value= 179.978 deg) :
TORD: Torsion 17 ( 17): 46 GLY CA - 49 GLY C - 51 GLY NT - 53 GLY CAT , 5 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 18 (selection weight= 0.04762; (1st) initial value= 179.826 deg) :
TORD: Torsion 18 ( 18): 49 GLY C - 51 GLY NT - 53 GLY CAT - 56 GLY HT3 , 3 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 19 (selection weight= 0.04762; (1st) initial value= -56.468 deg) :
TORD: Torsion 19 ( 19): 21 VAL N - 23 VAL CA - 25 VAL CB - 31 VAL CG2 , 9 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 20 (selection weight= 0.04762; (1st) initial value= -64.735 deg) :
TORD: Torsion 20 ( 20): 23 VAL CA - 25 VAL CB - 27 VAL CG1 - 30 VAL HG13, 3 co-rotated atoms; stepsize= 30.00 deg
TORD: Torsion group 21 (selection weight= 0.04762; (1st) initial value= -57.346 deg) :
TORD: Torsion 21 ( 21): 23 VAL CA - 25 VAL CB - 31 VAL CG2 - 34 VAL HG23, 3 co-rotated atoms; stepsize= 30.00 deg
STEP: Solute is perturbed at every 20-th step
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.4000 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 PHS : Primary hydration shell model calculation, target shell energy= 0.15000E+00 per molecule force constant= 0.30000E+01
PBCN PHS : Solvents farther than ca 3.00 A will be ignored in the per molecule restraining energy calculation
PBCN PHS : Frequency of shell radius adjustment= 100 initial shell radius= 8.00 A minimum and maximum radii= 1.00 21.00 A
PBCN PHS : Solute atom radii are obtained from built in atom VdW radii
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 56 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 9
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 C CHRM CT3 -7.483 -5.476 4.418 -0.270 0.080 3.671 1 1 TOR GLY CAY 1.700
2 H CHRM HA -8.009 -4.507 4.540 0.090 0.022 2.352 1 1 TOR GLY HY1 1.090
3 H CHRM HA -7.951 -6.052 3.593 0.090 0.022 2.352 1 1 TOR GLY HY2 1.090
4 H CHRM HA -7.577 -6.058 5.361 0.090 0.022 2.352 1 1 TOR GLY HY3 1.090
5 C CHRM C -6.050 -5.246 4.130 0.510 0.110 3.564 1 1 TOR GLY CY 1.700
6 O CHRM O -5.176 -5.669 4.872 -0.510 0.120 3.029 1 1 TOR GLY OY 1.520
7 N CHRM NH1 G -5.767 -4.556 3.024 -0.470 0.200 3.296 1 1 TOR GLY N 1.550
8 H CHRM pH -6.485 -4.214 2.422 0.310 0.046 0.400 1 1 TOR GLY HN 1.090
9 C CHRM CT2 -4.402 -4.262 2.629 -0.020 0.055 3.875 1 1 TOR GLY CA 1.700
10 H CHRM HB -3.948 -3.644 3.391 0.090 0.022 2.352 1 1 TOR GLY HA1 1.090
11 H CHRM HB -3.885 -5.195 2.451 0.090 0.022 2.352 1 1 TOR GLY HA2 1.090
12 C CHRM C -4.412 -3.486 1.349 0.510 0.110 3.564 1 1 TOR GLY C 1.700
13 O CHRM O -5.468 -3.196 0.794 -0.510 0.120 3.029 1 1 TOR GLY O 1.520
14 N CHRM NH1 -3.230 -3.123 0.833 -0.470 0.200 3.296 1 2 TOR GLY N 1.550
15 H CHRM pH -2.361 -3.355 1.269 0.310 0.046 0.400 1 2 TOR GLY HN 1.090
16 C CHRM CT2 G -3.133 -2.365 -0.401 -0.020 0.055 3.875 1 2 TOR GLY CA 1.700
17 H CHRM HB -3.584 -2.939 -1.198 0.090 0.022 2.352 1 2 TOR GLY HA1 1.090
18 H CHRM HB -3.579 -1.393 -0.245 0.090 0.022 2.352 1 2 TOR GLY HA2 1.090
19 C CHRM C -1.689 -2.161 -0.738 0.510 0.110 3.564 1 2 TOR GLY C 1.700
20 O CHRM O -0.808 -2.602 -0.007 -0.510 0.120 3.029 1 2 TOR GLY O 1.520
21 N CHRM NH1 -1.404 -1.483 -1.860 -0.470 0.200 3.296 1 3 FIX VAL N 1.550
22 H CHRM pH -2.124 -1.102 -2.429 0.310 0.046 0.400 1 3 TOR VAL HN 1.090
23 C CHRM CT1 M -0.044 -1.177 -2.274 0.070 0.020 4.054 1 3 FIX VAL CA 1.700
24 H CHRM HB 0.642 -1.878 -1.817 0.090 0.022 2.352 1 3 FIX VAL HA 1.090
25 C CHRM CT1 G 0.129 -1.263 -3.790 -0.090 0.020 4.054 1 3 FIX VAL CB 1.700
26 H CHRM HA -0.523 -0.505 -4.285 0.090 0.022 2.352 1 3 TOR VAL HB 1.090
27 C CHRM CT3 1.596 -1.001 -4.192 -0.270 0.080 3.671 1 3 TOR VAL CG1 1.700
28 H CHRM HA 2.276 -1.709 -3.674 0.090 0.022 2.352 1 3 TOR VAL HG11 1.090
29 H CHRM HA 1.719 -1.140 -5.287 0.090 0.022 2.352 1 3 TOR VAL HG12 1.090
30 H CHRM HA 1.905 0.037 -3.947 0.090 0.022 2.352 1 3 TOR VAL HG13 1.090
31 C CHRM CT3 -0.294 -2.667 -4.269 -0.270 0.080 3.671 1 3 TOR VAL CG2 1.700
32 H CHRM HA -1.371 -2.856 -4.077 0.090 0.022 2.352 1 3 TOR VAL HG21 1.090
33 H CHRM HA -0.119 -2.765 -5.361 0.090 0.022 2.352 1 3 TOR VAL HG22 1.090
34 H CHRM HA 0.300 -3.448 -3.749 0.090 0.022 2.352 1 3 TOR VAL HG23 1.090
35 C CHRM C 0.322 0.216 -1.787 0.510 0.110 3.564 1 3 FIX VAL C 1.700
36 O CHRM O -0.402 1.182 -2.014 -0.510 0.120 3.029 1 3 TOR VAL O 1.520
37 N CHRM NH1 1.459 0.361 -1.086 -0.470 0.200 3.296 1 4 TOR GLY N 1.550
38 H CHRM pH 2.055 -0.413 -0.875 0.310 0.046 0.400 1 4 TOR GLY HN 1.090
39 C CHRM CT2 G 1.894 1.650 -0.581 -0.020 0.055 3.875 1 4 TOR GLY CA 1.700
40 H CHRM HB 2.004 2.331 -1.413 0.090 0.022 2.352 1 4 TOR GLY HA1 1.090
41 H CHRM HB 1.192 1.978 0.172 0.090 0.022 2.352 1 4 TOR GLY HA2 1.090
42 C CHRM C 3.233 1.495 0.069 0.510 0.110 3.564 1 4 TOR GLY C 1.700
43 O CHRM O 3.802 0.408 0.092 -0.510 0.120 3.029 1 4 TOR GLY O 1.520
44 N CHRM NH1 3.788 2.582 0.623 -0.470 0.200 3.296 1 5 TOR GLY N 1.550
45 H CHRM pH 3.343 3.478 0.613 0.310 0.046 0.400 1 5 TOR GLY HN 1.090
46 C CHRM CT2 5.082 2.529 1.279 -0.020 0.055 3.875 1 5 TOR GLY CA 1.700
47 H CHRM HB 5.012 1.862 2.126 0.090 0.022 2.352 1 5 TOR GLY HA1 1.090
48 H CHRM HB 5.826 2.244 0.549 0.090 0.022 2.352 1 5 TOR GLY HA2 1.090
49 C CHRM C G 5.432 3.892 1.789 0.510 0.110 3.564 1 5 TOR GLY C 1.700
50 O CHRM O 4.673 4.839 1.610 -0.510 0.120 3.029 1 5 TOR GLY O 1.520
51 N CHRM NH1 6.599 4.028 2.442 -0.470 0.200 3.296 1 5 TOR GLY NT 1.550
52 H CHRM pH 7.196 3.244 2.575 0.310 0.046 0.400 1 5 TOR GLY HNT 1.090
53 C CHRM CT3 7.023 5.305 2.972 -0.110 0.080 3.671 1 5 TOR GLY CAT 1.700
54 H CHRM HA 7.117 6.058 2.156 0.090 0.022 2.352 1 5 TOR GLY HT1 1.090
55 H CHRM HA 6.284 5.690 3.711 0.090 0.022 2.352 1 5 TOR GLY HT2 1.090
56 H CHRM HA 8.009 5.214 3.479 0.090 0.022 2.352 1 5 TOR GLY HT3 1.090
Center of mass: -0.15988 -0.75136 0.37097 Mass= 400.43805 a.m.u.
Dipole moment components: 0.9832 0.4528 -0.4625 absolute value= 1.1771 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 GLY 1 - 13 0.00000 3.32 2 GLY 14 - 20 0.00000 2.37 3 VAL 21 - 36 0.00000 3.07
4 GLY 37 - 43 0.00000 2.37 5 GLY 44 - 56 0.00000 3.35
Number of rings in the solute molecule= 0
Number of C - H bonds= 22
Number of C - C bonds= 9
Number of N - H bonds= 6
Number of N - C bonds= 12
Number of O - C bonds= 6
Total number of bonds= 55
The number of H atoms in the solute= 28
The number of C atoms in the solute= 16
The number of N atoms in the solute= 6
The number of O atoms in the solute= 6
NSLV: Number of solvents= 190 Number of atoms= 626
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= 10.582 A for atom 56
>>>>> OVERRIDE: initial primary shell radius ( 8.000) resulted in an empty hydration shell.
Shell radius was reduced to 6.128 A
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.44292262E+03 -.69161014E+02 -.37900937E+03 0.00000000E+00 0.52477694E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.34553192E+03 0.34617830E+03 0.46013824E+01 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.51165146E+04 -.17820642E+03 -.49383081E+04
Restraining shell energy= 0.15001E-03 kcal/mol number of solvents in the restraining shell= 1
Solute-solvent energy terms: 0.61045E+02 (1/r**12) -0.77777E+02 (1/r**6) -0.52429E+02 (1/r) Solvent energy/molec= -1.995 kcal/mol
Full self test passed (is= 191 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
N= 5000 E=-.9383600E+03 <E>= -844.75 Emn= -1030.7 ( 4K) Emx= -442.9 ( 0K) Us= -72.57 a=0.00 m= 1 TOR t= 3 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34528E+03 Uinb= -345.057 E14=0.34717E+03 U14= 346.536 Etor=0.62929E+01 Utor= 5.668
PHS: r= 5.83 <r>= 5.80 e= 0.1720E+01 <e>= 0.1661E+01 <e>/<nout>= 0.151 <f>= 0.437E+01 nout= 14 <nout>= 10.99 rmax= 6.4 A
N= 10000 E=-.1179821E+04 <E>= -978.40 Emn= -1186.7 ( 9K) Emx= -442.9 ( 0K) Us= -75.55 a=0.33 m= 1 TOR t= 5 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34395E+03 Uinb= -344.572 E14=0.34591E+03 U14= 346.293 Etor=0.55210E+01 Utor= 6.150
PHS: r= 6.05 <r>= 5.84 e= 0.9729E+00 <e>= 0.1830E+01 <e>/<nout>= 0.154 <f>= 0.470E+01 nout= 9 <nout>= 11.86 rmax= 6.6 A
N= 15000 E=-.1275672E+04 <E>= -1065.00 Emn= -1281.1 ( 14K) Emx= -442.9 ( 0K) Us= -80.01 a=0.22 m= 1 TOR t= 7 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34494E+03 Uinb= -344.774 E14=0.34736E+03 U14= 346.512 Etor=0.54313E+01 Utor= 5.866
PHS: r= 6.60 <r>= 5.97 e= 0.2694E+00 <e>= 0.1618E+01 <e>/<nout>= 0.155 <f>= 0.406E+01 nout= 2 <nout>= 10.46 rmax= 7.0 A
N= 20000 E=-.1340844E+04 <E>= -1126.86 Emn= -1349.0 ( 19K) Emx= -442.9 ( 0K) Us= -83.13 a=0.85 m= 1 TOR t= 9 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34217E+03 Uinb= -344.551 E14=0.34524E+03 U14= 346.475 Etor=0.70900E+01 Utor= 5.973
PHS: r= 6.07 <r>= 6.05 e= 0.1742E+01 <e>= 0.1435E+01 <e>/<nout>= 0.152 <f>= 0.364E+01 nout= 9 <nout>= 9.43 rmax= 6.7 A
N= 25000 E=-.9067852E+02 <E>= -1171.67 Emn= -1376.8 ( 24K) Emx= -442.9 ( 0K) Us= -84.26 a=0.20 m= 1 TOR t= 11 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34311E+03 Uinb= -344.320 E14=0.34576E+03 U14= 346.459 Etor=0.80604E+01 Utor= 6.314
PHS: r= 6.50 <r>= 6.07 e= 0.8197E+00 <e>= 0.1441E+01 <e>/<nout>= 0.155 <f>= 0.364E+01 nout= 4 <nout>= 9.31 rmax= 7.2 A
N= 30000 E=-.1395138E+04 <E>= -1206.48 Emn= -1398.8 ( 29K) Emx= -442.9 ( 0K) Us= -85.84 a=0.14 m= 1 TOR t= 13 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34171E+03 Uinb= -344.004 E14=0.34629E+03 U14= 346.406 Etor=0.70019E+01 Utor= 6.429
PHS: r= 7.03 <r>= 6.22 e= 0.1558E+00 <e>= 0.1241E+01 <e>/<nout>= 0.155 <f>= 0.315E+01 nout= 1 <nout>= 7.99 rmax= 7.4 A
N= 35000 E=-.1413658E+04 <E>= -1236.88 Emn= -1441.2 ( 34K) Emx= -442.9 ( 0K) Us= -86.90 a=0.17 m= 1 TOR t= 15 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34349E+03 Uinb= -343.852 E14=0.34638E+03 U14= 346.380 Etor=0.60378E+01 Utor= 6.634
PHS: r= 6.89 <r>= 6.30 e= 0.1444E+00 <e>= 0.1103E+01 <e>/<nout>= 0.155 <f>= 0.280E+01 nout= 1 <nout>= 7.10 rmax= 7.2 A
N= 40000 E=-.1453691E+04 <E>= -1261.97 Emn= -1455.9 ( 39K) Emx= -442.9 ( 0K) Us= -87.40 a=0.47 m= 1 TOR t= 17 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34242E+03 Uinb= -343.643 E14=0.34641E+03 U14= 346.321 Etor=0.56443E+01 Utor= 6.691
PHS: r= 6.24 <r>= 6.34 e= 0.1296E+01 <e>= 0.1015E+01 <e>/<nout>= 0.154 <f>= 0.260E+01 nout= 8 <nout>= 6.61 rmax= 6.8 A
N= 45000 E=-.1457071E+04 <E>= -1283.26 Emn= -1471.9 ( 44K) Emx= -442.9 ( 0K) Us= -87.38 a=0.56 m= 1 TOR t= 19 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34270E+03 Uinb= -343.532 E14=0.34732E+03 U14= 346.414 Etor=0.78775E+01 Utor= 6.751
PHS: r= 6.62 <r>= 6.37 e= 0.4267E+00 <e>= 0.9869E+00 <e>/<nout>= 0.155 <f>= 0.254E+01 nout= 3 <nout>= 6.38 rmax= 7.0 A
N= 50000 E=-.1480874E+04 <E>= -1302.60 Emn= -1500.7 ( 48K) Emx= -442.9 ( 0K) Us= -87.69 a=0.67 m= 1 TOR t= 21 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34108E+03 Uinb= -343.456 E14=0.34556E+03 U14= 346.489 Etor=0.80545E+01 Utor= 6.851
PHS: r= 6.97 <r>= 6.40 e= 0.7943E-01 <e>= 0.9394E+00 <e>/<nout>= 0.155 <f>= 0.242E+01 nout= 1 <nout>= 6.06 rmax= 7.3 A
N= 55000 E=-.1492085E+04 <E>= -1319.18 Emn= -1501.9 ( 54K) Emx= -442.9 ( 0K) Us= -88.04 a=0.11 m= 1 TOR t= 2 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34070E+03 Uinb= -343.157 E14=0.34569E+03 U14= 346.365 Etor=0.50779E+01 Utor= 6.810
PHS: r= 6.59 <r>= 6.42 e= 0.1964E+00 <e>= 0.8874E+00 <e>/<nout>= 0.155 <f>= 0.228E+01 nout= 2 <nout>= 5.74 rmax= 7.0 A
N= 60000 E=-.1523173E+04 <E>= -1336.22 Emn= -1547.6 ( 59K) Emx= -442.9 ( 0K) Us= -88.20 a=0.24 m= 1 TOR t= 4 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34032E+03 Uinb= -343.022 E14=0.34583E+03 U14= 346.353 Etor=0.71265E+01 Utor= 6.744
PHS: r= 6.62 <r>= 6.44 e= 0.6997E+00 <e>= 0.8413E+00 <e>/<nout>= 0.155 <f>= 0.217E+01 nout= 3 <nout>= 5.44 rmax= 7.1 A
N= 65000 E=-.1551465E+04 <E>= -1352.08 Emn= -1565.8 ( 62K) Emx= -442.9 ( 0K) Us= -88.42 a=0.33 m= 1 TOR t= 6 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33833E+03 Uinb= -342.806 E14=0.34475E+03 U14= 346.306 Etor=0.92593E+01 Utor= 6.822
PHS: r= 6.71 <r>= 6.47 e= 0.1441E+00 <e>= 0.7921E+00 <e>/<nout>= 0.155 <f>= 0.205E+01 nout= 1 <nout>= 5.12 rmax= 7.0 A
N= 70000 E=-.1529227E+04 <E>= -1365.95 Emn= -1565.8 ( 62K) Emx= -442.9 ( 0K) Us= -88.76 a=0.60 m= 1 TOR t= 8 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33922E+03 Uinb= -342.427 E14=0.34715E+03 U14= 346.223 Etor=0.70869E+01 Utor= 6.914
PHS: r= 7.09 <r>= 6.50 e= 0.1038E+00 <e>= 0.7473E+00 <e>/<nout>= 0.155 <f>= 0.194E+01 nout= 1 <nout>= 4.82 rmax= 7.4 A
N= 75000 E=-.1535989E+04 <E>= -1377.18 Emn= -1565.8 ( 62K) Emx= -442.9 ( 0K) Us= -89.19 a=0.10 m= 1 TOR t= 10 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33988E+03 Uinb= -342.246 E14=0.34583E+03 U14= 346.240 Etor=0.73109E+01 Utor= 6.911
PHS: r= 6.61 <r>= 6.51 e= 0.4621E+00 <e>= 0.7213E+00 <e>/<nout>= 0.154 <f>= 0.187E+01 nout= 3 <nout>= 4.67 rmax= 7.0 A
N= 80000 E=-.1529978E+04 <E>= -1387.69 Emn= -1565.8 ( 62K) Emx= -442.9 ( 0K) Us= -89.80 a=0.16 m= 1 TOR t= 12 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34027E+03 Uinb= -342.178 E14=0.34836E+03 U14= 346.313 Etor=0.89777E+01 Utor= 7.002
PHS: r= 6.27 <r>= 6.51 e= 0.1798E+01 <e>= 0.7189E+00 <e>/<nout>= 0.154 <f>= 0.187E+01 nout= 10 <nout>= 4.68 rmax= 7.0 A
N= 85000 E=-.1562686E+04 <E>= -1397.97 Emn= -1579.7 ( 83K) Emx= -442.9 ( 0K) Us= -90.45 a=0.37 m= 1 TOR t= 14 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33912E+03 Uinb= -342.038 E14=0.34595E+03 U14= 346.337 Etor=0.64290E+01 Utor= 6.977
PHS: r= 6.29 <r>= 6.49 e= 0.7237E+00 <e>= 0.7741E+00 <e>/<nout>= 0.154 <f>= 0.202E+01 nout= 7 <nout>= 5.04 rmax= 6.8 A
N= 90000 E=-.1544768E+04 <E>= -1406.70 Emn= -1579.7 ( 83K) Emx= -442.9 ( 0K) Us= -90.75 a=0.40 m= 1 TOR t= 16 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34126E+03 Uinb= -341.936 E14=0.34688E+03 U14= 346.311 Etor=0.65452E+01 Utor= 6.937
PHS: r= 6.67 <r>= 6.48 e= 0.3486E+00 <e>= 0.8083E+00 <e>/<nout>= 0.154 <f>= 0.209E+01 nout= 1 <nout>= 5.26 rmax= 7.2 A
N= 95000 E=-.1531280E+04 <E>= -1414.20 Emn= -1579.7 ( 83K) Emx= -442.9 ( 0K) Us= -90.98 a=0.86 m= 1 TOR t= 18 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33856E+03 Uinb= -341.880 E14=0.34596E+03 U14= 346.306 Etor=0.65132E+01 Utor= 6.920
PHS: r= 6.73 <r>= 6.49 e= 0.5473E+00 <e>= 0.7826E+00 <e>/<nout>= 0.154 <f>= 0.202E+01 nout= 4 <nout>= 5.09 rmax= 7.3 A
N= 100000 E=-.1553034E+04 <E>= -1420.69 Emn= -1579.7 ( 83K) Emx= -442.9 ( 0K) Us= -91.09 a=0.75 m= 1 TOR t= 20 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34069E+03 Uinb= -341.750 E14=0.34621E+03 U14= 346.295 Etor=0.64749E+01 Utor= 6.870
PHS: r= 7.10 <r>= 6.49 e= 0.1600E+00 <e>= 0.7765E+00 <e>/<nout>= 0.154 <f>= 0.200E+01 nout= 1 <nout>= 5.04 rmax= 7.4 A
ENERGY RESULTS:
Total energy average= -1420.68548 kcal/mol
Standard deviation = 180.90698 Range= 1136.828 kcal/mol
Constant volume excess heat capacity= 971.06 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.14727E+02 kcal/mol
Solute-solvent energy= -91.0887 SD= 6.7499 kcal/mol
Solute-solvent energy contributions: 0.59630E+02 (1/r**12) -0.83564E+02 (1/r**6) -0.67154E+02 (1/r) kcal/mol
Solute intermolecular NB energy contribution from groups with moving atoms= 0.00000E+00 SD= 0.00000E+00 kcal/mol
Solute intramolecular NB energy contribution from groups with moving atoms=-0.34175E+03 SD= 0.21937E+01 kcal/mol
Average shell radius= 6.495 +/- 0.363 A
Average number of solvents in the restraining shell= 5.043 +/- 4.344
Average total shell restraining energy= 0.7765E+00 +/- 0.7044E+00 average total shell restraining force= 0.2004E+01 kcal/mol/A
Averege energy of shell solvents= -0.9517E+01 kcal/mol average solvent-solvent energy of shell solvents= -0.9465E+01 kcal/mol
Total solute 1-4 energy= 0.34630E+03 SD= 0.88936E+00 kcal/mol
Total torsion energy= 0.68699E+01 SD= 0.12186E+01 kcal/mol
Torsion 1 (Res 3 VAL Atom 23 CA - Res 3 VAL Atom 21 N ) Av?= 30.8 SD= 2.8 C av= 30.8 deg C-var=0.0012
Torsion 2 (Res 3 VAL Atom 21 N - Res 2 GLY Atom 19 C ) Av?=-179.3 SD= 3.5 C av=-179.3 deg C-var=0.0019
Torsion 3 (Res 2 GLY Atom 19 C - Res 2 GLY Atom 16 CA ) Av?= 172.0 SD= 5.3 C av= 172.0 deg C-var=0.0042
Torsion 4 (Res 2 GLY Atom 16 CA - Res 2 GLY Atom 14 N ) Av?=-176.2 SD= 5.1 C av=-176.2 deg C-var=0.0039
Torsion 5 (Res 2 GLY Atom 14 N - Res 1 GLY Atom 12 C ) Av?=-178.8 SD= 7.7 C av=-178.8 deg C-var=0.0089
Torsion 6 (Res 1 GLY Atom 12 C - Res 1 GLY Atom 9 CA ) Av?= 167.5 SD= 10.7 C av= 167.6 deg C-var=0.0174
Torsion 7 (Res 1 GLY Atom 9 CA - Res 1 GLY Atom 7 N ) Av?= 152.2 SD= 19.0 C av= 152.2 deg C-var=0.0535
Torsion 8 (Res 1 GLY Atom 7 N - Res 1 GLY Atom 5 CY ) Av?= 175.2 SD= 7.0 C av= 175.2 deg C-var=0.0074
Torsion 9 (Res 1 GLY Atom 5 CY - Res 1 GLY Atom 1 CAY ) Av?=-142.4 SD= 34.4 C av=-143.6 deg C-var=0.1660
Torsion 10 (Res 3 VAL Atom 23 CA - Res 3 VAL Atom 35 C ) Av?= 135.5 SD= 3.3 C av= 135.5 deg C-var=0.0016
Torsion 11 (Res 3 VAL Atom 35 C - Res 4 GLY Atom 37 N ) Av?=-173.6 SD= 5.5 C av=-173.6 deg C-var=0.0046
Torsion 12 (Res 4 GLY Atom 37 N - Res 4 GLY Atom 39 CA ) Av?=-171.2 SD= 4.3 C av=-171.2 deg C-var=0.0028
Torsion 13 (Res 4 GLY Atom 39 CA - Res 4 GLY Atom 42 C ) Av?=-178.9 SD= 6.7 C av=-178.9 deg C-var=0.0068
Torsion 14 (Res 4 GLY Atom 42 C - Res 5 GLY Atom 44 N ) Av?=-177.1 SD= 5.8 C av=-177.1 deg C-var=0.0051
Torsion 15 (Res 5 GLY Atom 44 N - Res 5 GLY Atom 46 CA ) Av?=-172.1 SD= 11.3 C av=-172.1 deg C-var=0.0193
Torsion 16 (Res 5 GLY Atom 46 CA - Res 5 GLY Atom 49 C ) Av?= 170.8 SD= 10.5 C av= 170.8 deg C-var=0.0168
Torsion 17 (Res 5 GLY Atom 49 C - Res 5 GLY Atom 51 NT ) Av?=-176.0 SD= 8.8 C av=-176.0 deg C-var=0.0117
Torsion 18 (Res 5 GLY Atom 51 NT - Res 5 GLY Atom 53 CAT ) Av?= 161.1 SD= 30.8 C av= 161.2 deg C-var=0.1380
Torsion 19 (Res 3 VAL Atom 23 CA - Res 3 VAL Atom 25 CB ) Av?= -59.0 SD= 7.4 C av= -59.0 deg C-var=0.0083
Torsion 20 (Res 3 VAL Atom 25 CB - Res 3 VAL Atom 27 CG1 ) Av?= -68.4 SD= 8.9 C av= -68.4 deg C-var=0.0119
Torsion 21 (Res 3 VAL Atom 25 CB - Res 3 VAL Atom 31 CG2 ) Av?= -61.1 SD= 11.2 C av= -61.1 deg C-var=0.0190
Solute-solvent group energy averages (kcal/mol)=
1 -0.27839E+00 2 -0.18008E+00 3 -0.21176E+00 4 -0.10762E+00 5 -0.21470E+00
Changes due to solute flexibility are included only after a solvent or the whole solute moved
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1034
Maximum solvent acceptance rate= 0.747 at stepsize 0.03 max/2 at 0.35 max/3 at 0.35 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.340 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 15 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000105
Solvent 53 c= -7.7 -0.3 2.0 Eb= -18.648 E(slt-slv/12-6-1)= 1.4 2.1 3.1 ( 16 successive rejections)
Solvent 69 c= -10.0 -7.6 2.8 Eb= -21.009 E(slt-slv/12-6-1)= 0.0 0.2 -1.2 ( 16 successive rejections)
Solvent 110 c= -3.5 -7.6 -2.1 Eb= -22.277 E(slt-slv/12-6-1)= 0.0 0.1 -0.8 ( 23 successive rejections)
----- WARNING: above listed 3 solvent molecules were not moved in more than 15 successive trys
Largest number of successive rejections= 23 (for solvent 110)
The smallest, largest and mean solvent acceptance rates= 0.29354 0.69691 0.45252
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.180879 A ; 6.98913 degrees
The total displacement of the solvent system= 24.533972 A
The average solvent displacement square= 3.151392 A**2
The average total solvent displacement= 1.623597 A SD= 0.717861 A
The minimum and maximum total solvent displacements= 0.205691 3.646427 A
Average translational correlation between successive solvent moves= -0.08335
The acceptance-rate * average displacement**2= 0.014065 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.108710 A
Number of crossing to neighboring cells in the current run:
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.82860 0.99922 ( -47.48 57.25 deg)
Average solvent orientational correlation between start and end= 0.50105 +/- 0.43488 ( 28.71 deg)
Relative frequencies of torsion move= 1.0000
Torsion angles are sampled uniformly
Torsion angle differences between the initial and final configurations (degrees):
7.639 3.526 1.777 5.794 8.398 10.411 55.656 5.701 149.279 8.547 2.348 1.537 2.828 13.504 16.984
12.724 0.027 6.525 5.246 11.089 3.017
Nmc= 100000 RMS torsional displacement of the solute molecule 1= 6.109
RMS total torsional displacement for solute molecule 1 branch 1 on atom 21 residue 3 (VAL N )= 5.47
Torsion bond: 23- 21 21- 19 19- 16 16- 14 14- 12 12- 9 9- 7 7- 5 5- 1
Torsion acceptance rate: 0.139 0.147 0.160 0.235 0.361 0.298 0.529 0.555 0.899
Maximum torsion step: 4.771 4.879 5.757 9.325 13.950 11.611 14.971 14.930 14.985
Average torsion step: 1.639 1.672 1.787 2.385 3.701 3.591 5.281 5.506 7.059
Circular variance: 0.001 0.002 0.004 0.004 0.009 0.017 0.054 0.007 0.166
Total change: 7.639 3.526 1.777 5.794 8.398 10.411 55.656 5.701 149.279
RMS total torsional displacement for solute molecule 1 branch 2 on atom 35 residue 3 (VAL C )= 2.65
Torsion bond: 23- 35 35- 37 37- 39 39- 42 42- 44 44- 46 46- 49 49- 51 51- 53
Torsion acceptance rate: 0.105 0.160 0.147 0.168 0.345 0.223 0.412 0.471 0.861
Maximum torsion step: 4.648 6.964 6.756 5.451 14.204 8.698 14.676 13.498 14.949
Average torsion step: 1.540 2.066 1.989 1.933 4.080 3.486 5.420 5.193 7.690
Circular variance: 0.002 0.005 0.003 0.007 0.005 0.019 0.017 0.012 0.138
Total change: 8.547 2.348 1.537 2.828 13.504 16.984 12.724 0.027 6.525
RMS total torsional displacement for solute molecule 1 branch 3 on atom 25 residue 3 (VAL CB )= 0.63
Torsion bond: 23- 25 25- 31 25- 27
Torsion acceptance rate: 0.550 0.661 0.749
Maximum torsion step: 14.973 14.973 14.903
Average torsion step: 6.011 6.508 6.334
Circular variance: 0.008 0.019 0.012
Total change: 5.246 3.017 11.089
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4885E+03 0.6745E+02
Solute, solvent mass= 400.4381 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1199E+02 0.1208E+02 0.1251E+02
Solute, solvent moments of inertia= 0.1708E+08 0.2188E+08 0.1986E+08 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.6271E+06 0.1925E+07 kcal/mol
The oldest position is 3574 configurations old for solvent 69 probability of getting stuck= 0.204E-02
N= 105000 E=-.1545798E+04 <E>= -1427.16 Emn= -1579.7 ( 83K) Emx= -442.9 ( 0K) Us= -91.34 a=0.14 m= 1 TOR t= 1 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33957E+03 Uinb= -341.670 E14=0.34573E+03 U14= 346.274 Etor=0.54514E+01 Utor= 6.874
PHS: r= 6.88 <r>= 6.50 e= 0.2227E+00 <e>= 0.7616E+00 <e>/<nout>= 0.154 <f>= 0.197E+01 nout= 3 <nout>= 4.94 rmax= 7.4 A
N= 110000 E=-.1574192E+04 <E>= -1433.15 Emn= -1579.7 ( 83K) Emx= -442.9 ( 0K) Us= -91.63 a=0.16 m= 1 TOR t= 3 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34120E+03 Uinb= -341.545 E14=0.34780E+03 U14= 346.259 Etor=0.76771E+01 Utor= 6.858
PHS: r= 6.55 <r>= 6.51 e= 0.8769E+00 <e>= 0.7532E+00 <e>/<nout>= 0.154 <f>= 0.195E+01 nout= 5 <nout>= 4.90 rmax= 7.1 A
N= 115000 E=-.1558490E+04 <E>= -1439.15 Emn= -1592.0 ( 113K) Emx= -442.9 ( 0K) Us= -91.99 a=0.36 m= 1 TOR t= 5 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34257E+03 Uinb= -341.499 E14=0.34695E+03 U14= 346.300 Etor=0.74145E+01 Utor= 6.911
PHS: r= 6.61 <r>= 6.51 e= 0.2154E+00 <e>= 0.7573E+00 <e>/<nout>= 0.154 <f>= 0.196E+01 nout= 3 <nout>= 4.93 rmax= 7.1 A
N= 120000 E=-.1580175E+04 <E>= -1444.60 Emn= -1594.3 ( 119K) Emx= -442.9 ( 0K) Us= -92.00 a=0.54 m= 1 TOR t= 7 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34197E+03 Uinb= -341.509 E14=0.34803E+03 U14= 346.355 Etor=0.46987E+01 Utor= 6.851
PHS: r= 6.76 <r>= 6.51 e= 0.7084E+00 <e>= 0.7515E+00 <e>/<nout>= 0.154 <f>= 0.195E+01 nout= 3 <nout>= 4.88 rmax= 7.2 A
N= 125000 E=-.1604541E+04 <E>= -1450.30 Emn= -1604.6 ( 124K) Emx= -442.9 ( 0K) Us= -92.13 a=0.90 m= 1 TOR t= 9 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34113E+03 Uinb= -341.542 E14=0.34559E+03 U14= 346.404 Etor=0.51467E+01 Utor= 6.832
PHS: r= 6.28 <r>= 6.52 e= 0.1124E+01 <e>= 0.7447E+00 <e>/<nout>= 0.153 <f>= 0.194E+01 nout= 6 <nout>= 4.86 rmax= 7.0 A
N= 130000 E=-.1574345E+04 <E>= -1456.07 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -92.52 a=0.15 m= 1 TOR t= 11 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34494E+03 Uinb= -341.529 E14=0.34850E+03 U14= 346.394 Etor=0.64553E+01 Utor= 6.793
PHS: r= 7.30 <r>= 6.53 e= 0.1025E-01 <e>= 0.7477E+00 <e>/<nout>= 0.154 <f>= 0.194E+01 nout= 1 <nout>= 4.85 rmax= 7.6 A
N= 135000 E=-.1578360E+04 <E>= -1461.41 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -92.90 a=0.16 m= 1 TOR t= 13 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34318E+03 Uinb= -341.611 E14=0.34771E+03 U14= 346.446 Etor=0.57423E+01 Utor= 6.771
PHS: r= 6.73 <r>= 6.55 e= 0.4578E+00 <e>= 0.7288E+00 <e>/<nout>= 0.154 <f>= 0.189E+01 nout= 3 <nout>= 4.74 rmax= 7.2 A
N= 140000 E=-.1565910E+04 <E>= -1466.27 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -93.31 a=0.25 m= 1 TOR t= 15 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34432E+03 Uinb= -341.725 E14=0.34793E+03 U14= 346.525 Etor=0.74762E+01 Utor= 6.778
PHS: r= 7.45 <r>= 6.56 e= 0.1554E+00 <e>= 0.7145E+00 <e>/<nout>= 0.154 <f>= 0.185E+01 nout= 1 <nout>= 4.64 rmax= 7.8 A
N= 145000 E=-.1565606E+04 <E>= -1469.99 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -93.54 a=0.50 m= 1 TOR t= 17 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34352E+03 Uinb= -341.831 E14=0.34835E+03 U14= 346.626 Etor=0.59601E+01 Utor= 6.792
PHS: r= 6.87 <r>= 6.58 e= 0.3706E+00 <e>= 0.6969E+00 <e>/<nout>= 0.154 <f>= 0.181E+01 nout= 2 <nout>= 4.53 rmax= 7.2 A
N= 150000 E=-.1602753E+04 <E>= -1473.60 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -93.85 a=0.59 m= 1 TOR t= 19 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34380E+03 Uinb= -341.904 E14=0.34779E+03 U14= 346.673 Etor=0.57140E+01 Utor= 6.774
PHS: r= 7.61 <r>= 6.60 e= 0.1601E+00 <e>= 0.6837E+00 <e>/<nout>= 0.154 <f>= 0.178E+01 nout= 1 <nout>= 4.43 rmax= 7.9 A
N= 155000 E=-.1573171E+04 <E>= -1476.95 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -94.05 a=0.66 m= 1 TOR t= 21 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34485E+03 Uinb= -341.972 E14=0.34802E+03 U14= 346.702 Etor=0.55980E+01 Utor= 6.756
PHS: r= 7.38 <r>= 6.62 e= 0.2921E+00 <e>= 0.6688E+00 <e>/<nout>= 0.154 <f>= 0.174E+01 nout= 2 <nout>= 4.34 rmax= 7.7 A
N= 160000 E=-.1531072E+04 <E>= -1479.99 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -94.20 a=0.17 m= 1 TOR t= 2 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34520E+03 Uinb= -342.061 E14=0.34941E+03 U14= 346.760 Etor=0.73136E+01 Utor= 6.731
PHS: r= 7.79 <r>= 6.65 e= 0.1772E+00 <e>= 0.6551E+00 <e>/<nout>= 0.154 <f>= 0.171E+01 nout= 1 <nout>= 4.24 rmax= 8.1 A
N= 165000 E=-.1591933E+04 <E>= -1483.13 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -94.38 a=0.23 m= 1 TOR t= 4 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34073E+03 Uinb= -342.084 E14=0.34821E+03 U14= 346.807 Etor=0.62483E+01 Utor= 6.724
PHS: r= 7.51 <r>= 6.69 e= 0.2626E+00 <e>= 0.6405E+00 <e>/<nout>= 0.154 <f>= 0.167E+01 nout= 2 <nout>= 4.15 rmax= 7.9 A
N= 170000 E=-.1610839E+04 <E>= -1486.34 Emn= -1615.0 ( 126K) Emx= -442.9 ( 0K) Us= -94.71 a=0.31 m= 1 TOR t= 6 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34150E+03 Uinb= -342.074 E14=0.34822E+03 U14= 346.851 Etor=0.66707E+01 Utor= 6.736
PHS: r= 7.30 <r>= 6.71 e= 0.2681E+00 <e>= 0.6306E+00 <e>/<nout>= 0.154 <f>= 0.165E+01 nout= 3 <nout>= 4.09 rmax= 7.8 A
N= 175000 E=-.1618013E+04 <E>= -1489.90 Emn= -1625.0 ( 170K) Emx= -442.9 ( 0K) Us= -95.22 a=0.51 m= 1 TOR t= 8 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34142E+03 Uinb= -342.059 E14=0.34865E+03 U14= 346.893 Etor=0.62486E+01 Utor= 6.764
PHS: r= 7.56 <r>= 6.73 e= 0.2783E+00 <e>= 0.6228E+00 <e>/<nout>= 0.154 <f>= 0.163E+01 nout= 1 <nout>= 4.03 rmax= 8.0 A
N= 180000 E=-.1602048E+04 <E>= -1493.29 Emn= -1629.8 ( 176K) Emx= -442.9 ( 0K) Us= -95.59 a=0.10 m= 1 TOR t= 10 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.33990E+03 Uinb= -342.035 E14=0.34639E+03 U14= 346.916 Etor=0.58368E+01 Utor= 6.769
PHS: r= 7.12 <r>= 6.75 e= 0.5727E+00 <e>= 0.6106E+00 <e>/<nout>= 0.154 <f>= 0.160E+01 nout= 2 <nout>= 3.96 rmax= 7.5 A
N= 185000 E=-.1607679E+04 <E>= -1496.27 Emn= -1629.8 ( 176K) Emx= -442.9 ( 0K) Us= -95.93 a=0.16 m= 1 TOR t= 12 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34247E+03 Uinb= -342.015 E14=0.34695E+03 U14= 346.921 Etor=0.72986E+01 Utor= 6.757
PHS: r= 7.03 <r>= 6.77 e= 0.3609E+00 <e>= 0.5992E+00 <e>/<nout>= 0.154 <f>= 0.157E+01 nout= 2 <nout>= 3.88 rmax= 7.5 A
N= 190000 E=-.1632076E+04 <E>= -1499.47 Emn= -1643.4 ( 189K) Emx= -442.9 ( 0K) Us= -96.12 a=0.37 m= 1 TOR t= 14 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34114E+03 Uinb= -341.978 E14=0.34661E+03 U14= 346.906 Etor=0.55812E+01 Utor= 6.740
PHS: r= 7.25 <r>= 6.78 e= 0.2480E+00 <e>= 0.5954E+00 <e>/<nout>= 0.154 <f>= 0.156E+01 nout= 2 <nout>= 3.86 rmax= 7.6 A
N= 195000 E=-.1603661E+04 <E>= -1502.59 Emn= -1643.4 ( 189K) Emx= -442.9 ( 0K) Us= -96.34 a=0.44 m= 1 TOR t= 16 A
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34250E+03 Uinb= -341.953 E14=0.34776E+03 U14= 346.895 Etor=0.63407E+01 Utor= 6.725
PHS: r= 7.39 <r>= 6.79 e= 0.1139E+00 <e>= 0.5910E+00 <e>/<nout>= 0.154 <f>= 0.155E+01 nout= 1 <nout>= 3.83 rmax= 7.7 A
N= 200000 E=-.1623938E+04 <E>= -1505.47 Emn= -1643.4 ( 189K) Emx= -442.9 ( 0K) Us= -96.61 a=0.86 m= 1 TOR t= 18 R
Egnb=0.00000E+00 Ugnb= 0.000 Einb=-.34051E+03 Uinb= -341.983 E14=0.34662E+03 U14= 346.927 Etor=0.57437E+01 Utor= 6.714
PHS: r= 7.12 <r>= 6.79 e= 0.1552E+00 <e>= 0.5829E+00 <e>/<nout>= 0.154 <f>= 0.152E+01 nout= 1 <nout>= 3.78 rmax= 7.4 A
ENERGY RESULTS:
Total energy average= -1505.46690 kcal/mol
Standard deviation = 154.20107 Range= 1200.507 kcal/mol
Constant volume excess heat capacity= 705.52 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.14727E+02 kcal/mol
Solute-solvent energy= -96.6087 SD= 8.2587 kcal/mol
Solute-solvent energy contributions: 0.61841E+02 (1/r**12) -0.87876E+02 (1/r**6) -0.70574E+02 (1/r) kcal/mol
Solute intermolecular NB energy contribution from groups with moving atoms= 0.00000E+00 SD= 0.00000E+00 kcal/mol
Solute intramolecular NB energy contribution from groups with moving atoms=-0.34198E+03 SD= 0.21193E+01 kcal/mol
Average shell radius= 6.794 +/- 0.491 A
Average number of solvents in the restraining shell= 3.782 +/- 3.584
Average total shell restraining energy= 0.5828E+00 +/- 0.5808E+00 average total shell restraining force= 0.1524E+01 kcal/mol/A
Averege energy of shell solvents= -0.9450E+01 kcal/mol average solvent-solvent energy of shell solvents= -0.9439E+01 kcal/mol
Total solute 1-4 energy= 0.34693E+03 SD= 0.12601E+01 kcal/mol
Total torsion energy= 0.67137E+01 SD= 0.11082E+01 kcal/mol
Torsion 1 (Res 3 VAL Atom 23 CA - Res 3 VAL Atom 21 N ) Av?= 31.2 SD= 2.6 C av= 31.2 deg C-var=0.0010
Torsion 2 (Res 3 VAL Atom 21 N - Res 2 GLY Atom 19 C ) Av?= 176.8 SD= 6.2 C av= 176.8 deg C-var=0.0058
Torsion 3 (Res 2 GLY Atom 19 C - Res 2 GLY Atom 16 CA ) Av?= 174.6 SD= 5.2 C av= 174.6 deg C-var=0.0041
Torsion 4 (Res 2 GLY Atom 16 CA - Res 2 GLY Atom 14 N ) Av?=-177.7 SD= 5.4 C av=-177.7 deg C-var=0.0044
Torsion 5 (Res 2 GLY Atom 14 N - Res 1 GLY Atom 12 C ) Av?= 179.4 SD= 6.6 C av= 179.4 deg C-var=0.0066
Torsion 6 (Res 1 GLY Atom 12 C - Res 1 GLY Atom 9 CA ) Av?= 171.1 SD= 9.2 C av= 171.2 deg C-var=0.0127
Torsion 7 (Res 1 GLY Atom 9 CA - Res 1 GLY Atom 7 N ) Av?= 141.9 SD= 19.5 C av= 141.8 deg C-var=0.0567
Torsion 8 (Res 1 GLY Atom 7 N - Res 1 GLY Atom 5 CY ) Av?=-179.6 SD= 8.4 C av=-179.6 deg C-var=0.0107
Torsion 9 (Res 1 GLY Atom 5 CY - Res 1 GLY Atom 1 CAY ) Av?=-148.2 SD= 45.3 C av=-151.0 deg C-var=0.2114
Torsion 10 (Res 3 VAL Atom 23 CA - Res 3 VAL Atom 35 C ) Av?= 136.9 SD= 3.3 C av= 136.9 deg C-var=0.0016
Torsion 11 (Res 3 VAL Atom 35 C - Res 4 GLY Atom 37 N ) Av?=-173.8 SD= 5.1 C av=-173.8 deg C-var=0.0040
Torsion 12 (Res 4 GLY Atom 37 N - Res 4 GLY Atom 39 CA ) Av?=-173.4 SD= 5.1 C av=-173.4 deg C-var=0.0039
Torsion 13 (Res 4 GLY Atom 39 CA - Res 4 GLY Atom 42 C ) Av?=-179.8 SD= 5.3 C av=-179.8 deg C-var=0.0043
Torsion 14 (Res 4 GLY Atom 42 C - Res 5 GLY Atom 44 N ) Av?=-177.8 SD= 6.3 C av=-177.8 deg C-var=0.0060
Torsion 15 (Res 5 GLY Atom 44 N - Res 5 GLY Atom 46 CA ) Av?=-171.4 SD= 9.3 C av=-171.4 deg C-var=0.0132
Torsion 16 (Res 5 GLY Atom 46 CA - Res 5 GLY Atom 49 C ) Av?= 165.9 SD= 11.2 C av= 165.9 deg C-var=0.0190
Torsion 17 (Res 5 GLY Atom 49 C - Res 5 GLY Atom 51 NT ) Av?=-177.7 SD= 7.8 C av=-177.8 deg C-var=0.0093
Torsion 18 (Res 5 GLY Atom 51 NT - Res 5 GLY Atom 53 CAT ) Av?=-138.7 SD= 67.9 C av=-137.8 deg C-var=0.5801
Torsion 19 (Res 3 VAL Atom 23 CA - Res 3 VAL Atom 25 CB ) Av?= -55.4 SD= 8.9 C av= -55.4 deg C-var=0.0119
Torsion 20 (Res 3 VAL Atom 25 CB - Res 3 VAL Atom 27 CG1 ) Av?= -66.3 SD= 10.2 C av= -66.3 deg C-var=0.0159
Torsion 21 (Res 3 VAL Atom 25 CB - Res 3 VAL Atom 31 CG2 ) Av?= -59.5 SD= 10.6 C av= -59.5 deg C-var=0.0169
Solute-solvent group energy averages (kcal/mol)=
1 -0.31044E+00 2 -0.18211E+00 3 -0.23528E+00 4 -0.13473E+00 5 -0.24502E+00
Changes due to solute flexibility are included only after a solvent or the whole solute moved
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1951
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.15 max/3 at 0.25 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.222 Maximum of Pacc*|r|**2 at |r|= 0.340
Testing for solvents not moved in 16 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000105
Largest number of successive rejections= 12 (for solvent 43)
The smallest, largest and mean solvent acceptance rates= 0.28298 0.66765 0.43322
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.085464 A ; 3.29437 degrees
The total displacement of the solvent system= 30.068104 A
The average solvent displacement square= 4.733460 A**2
The average total solvent displacement= 1.981891 A SD= 0.897534 A
The minimum and maximum total solvent displacements= 0.267921 5.579423 A
Average translational correlation between successive solvent moves= -0.08944
The acceptance-rate * average displacement**2= 0.003006 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.049924 A
Number of crossing to neighboring cells in the current run:
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97571 0.99825 ( -55.90 57.20 deg)
Average solvent orientational correlation between start and end= 0.41742 +/- 0.47676 ( 23.92 deg)
Relative frequencies of torsion move= 1.0000
Torsion angles are sampled uniformly
Torsion angle differences between the initial and final configurations (degrees):
9.774 6.752 5.813 3.613 1.830 1.840 52.121 4.696 78.170 10.769 7.922 0.397 6.502 8.391 16.101
23.622 9.668 173.008 3.623 4.036 6.944
Nmc= 200000 RMS torsional displacement of the solute molecule 1= 6.561
RMS total torsional displacement for solute molecule 1 branch 1 on atom 21 residue 3 (VAL N )= 4.67
Torsion bond: 23- 21 21- 19 19- 16 16- 14 14- 12 12- 9 9- 7 7- 5 5- 1
Torsion acceptance rate: 0.149 0.155 0.162 0.223 0.324 0.309 0.511 0.492 0.882
Maximum torsion step: 4.771 6.228 6.877 9.325 13.950 11.611 14.971 14.930 14.985
Average torsion step: 1.651 1.940 1.941 2.472 3.733 3.338 5.545 4.912 7.004
Circular variance: 0.001 0.006 0.004 0.004 0.007 0.013 0.057 0.011 0.211
Total change: 9.774 6.752 5.813 3.613 1.830 1.840 52.121 4.696 78.170
RMS total torsional displacement for solute molecule 1 branch 2 on atom 35 residue 3 (VAL C )= 4.59
Torsion bond: 23- 35 35- 37 37- 39 39- 42 42- 44 44- 46 46- 49 49- 51 51- 53
Torsion acceptance rate: 0.101 0.160 0.155 0.168 0.370 0.256 0.435 0.504 0.857
Maximum torsion step: 5.902 8.920 6.756 6.254 14.687 9.408 14.785 13.569 14.949
Average torsion step: 1.396 2.088 1.916 1.899 3.761 3.338 5.228 5.326 7.369
Circular variance: 0.002 0.004 0.004 0.004 0.006 0.013 0.019 0.009 0.580
Total change: 10.769 7.922 0.397 6.502 8.391 16.101 23.622 9.668 173.008
RMS total torsional displacement for solute molecule 1 branch 3 on atom 25 residue 3 (VAL CB )= 0.45
Torsion bond: 23- 25 25- 31 25- 27
Torsion acceptance rate: 0.595 0.648 0.723
Maximum torsion step: 14.973 14.973 14.971
Average torsion step: 6.019 6.368 6.617
Circular variance: 0.012 0.017 0.016
Total change: 3.623 6.944 4.036
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2532E+03 0.3442E+02
Solute, solvent mass= 400.4381 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.6267E+01 0.6515E+01 0.6701E+01
Solute, solvent moments of inertia= 0.1708E+08 0.2188E+08 0.1986E+08 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.3251E+06 0.9822E+06 kcal/mol
The oldest position is 3331 configurations old for solvent 112 probability of getting stuck= 0.693E-02
Average from 1 to 200000 : <U>= -0.1505467E+04 <Uslt>= -0.9660870E+02
Average from 1 to 200000 : <Uslt(12,6,1)>= 0.6184118E+02 -0.8787586E+02 -0.7057404E+02
Checkpoint file is saved on file alaval.ckp at Nmc= 200000
+++++ Run number is incremented to 2
Current coordinates are saved on file alaval.2.crd
Date: Tue May 25 14:29:55 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 4 seconds
MMC> Input line 22 : STOP
Basic self test passed (is= 1 Nmc= 200000) Edev= 0.691E-03
Date: Tue May 25 14:29:55 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 4 seconds
+++++ Closing unit 10
----- at least 2 WARNING messages were issued
>>>>> at least 1 OVERRIDE messages were issued
Normal termination at nMC= 200000