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 14:29:43 2021
Unix hostname: lh06c23
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.5. Dimethylphosphate-Sodium complex with freely moving sodium
MMC> Input line 2 :
MMC> Input line 3 : !This input show how to allow tranlational/rotational degrees of freedom
MMC> Input line 4 : !for molecules considered 'solute' by the program.
MMC> Input line 5 :
MMC> Input line 6 : FILE dmpna
MMC> Input line 7 : TITL Na+DMP-: Kollman-Straatsma(Na+)
MMC> Input line 8 : TITL SPC water. H-R PBC
MMC> Input line 9 : HRDW VC32 ! 32-bit vector algorithm
MMC> Input line 10 : SVVC SPCC 7.75 ! Solvent spherical cutoff
MMC> Input line 11 : SUVC MIGC 0.0
MMC> Input line 12 : ! MI on the solute based on group center distances
MMC> Input line 13 : SUUC MIMC ! Molec-based MI for intrasolute
MMC> Input line 14 : PBCN RECT 32.031 21.354 21.354
MMC> Input line 15 : ! Rectangular PBC, long box
MMC> Input line 16 : TEMP 298 | NSLV 485
MMC> Input line 17 : !Simulation at 298 Kelvin with 485 solvent molecules
MMC> Input line 18 : STEP 0.1 0.0 0.55 40.0 10
MMC> Input line 19 : ! 0 slt stepsize, 0.55 Å, 40 deg solvent steps
MMC> Input line 20 : SVPT TIP3 TIP3 ! Solvent-solvent pot: TIP3P
MMC> Input line 21 : SUPT AM94 ! Solute-solvent pot: AMBER
MMC> Input line 22 : SAMP FBSC 0.5 ! Scaled force-biased sampling
MMC> Input line 25 : MOVE PRSP NRST
MMC> Input line 30 :
MMC> Input line 31 : PMOD AM94 1 ! Potential library modification
Potential modification for potential library AM94
Number of new atom types= 1
Atom type # 49 label: first shell radius= 0.00 A functional group (if known): Na+
49 Element: Na Rmin= 1.600 A sigma= 1.425 A epsilon/Emin= 0.04788 kcal/mol charge=
MMC> Input line 34 : ! Solute's "own" solvent will be used for slt-slv
MMC> Input line 35 : SLTA SMPL MMC READ 8
MMC> Input line 46 : PARD UNIF SHCY 1.0 0.3 0.0 1.0 0.3 0.0 ~
>>>>> OVERRIDE: X-axis selection probability was set to zero since the corresponding stepsize is zero
Input continuation line : 1.0 0.3 0.0 1.0 -1 ! Last slt group is independently moved
>>>>> OVERRIDE: Y-axis selection probability was set to zero since the corresponding stepsize is zero
>>>>> OVERRIDE: Z-axis selection probability was set to zero since the corresponding stepsize is zero
MMC> Input line 47 : DSTC NONE ! No distribution function calc
MMC> Input line 48 : SLFT BASC ! Basic self tests performed
MMC> Input line 49 : CNFG READ ASCI ! Input from dmpna.crd in ASCII
MMC> Input line 50 : RUNS 2000000 50000 1000000 0100000 100000
>>>>> OVERRIDE: solute with intra changes can not be translated/rotated as a whole - solute stepsizes set to zero
Maximum difference between solute coordinates on file dmpna.crd and the input file (read by the SLTA key)= 0.00000 A
----- WARNING: Solvent 26 was reset into the cell (COM= -1.88734 -9.89757 -10.61808)
----- WARNING: Solvent 58 was reset into the cell (COM= 7.82610 8.91309 10.64853)
----- WARNING: Solvent 107 was reset into the cell (COM= -12.85588 10.66584 9.99730)
----- WARNING: Solvent 203 was reset into the cell (COM= 15.99326 2.87159 -3.82995)
----- WARNING: Solvent 358 was reset into the cell (COM= 0.46202 -10.67171 4.87725)
----- WARNING: Solvent 398 was reset into the cell (COM= 8.10069 10.67183 -1.42877)
R U N I N F O R M A T I O N:
TITL: Na+DMP-: Kollman-Straatsma(Na+)
TITL: SPC water. H-R PBC
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=dmpna.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 2000000
Result summary printed at every 50000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed= 585.*2^48 + 16031.*2^32 + 49197.*2^16 + 2793. Scrambler seed= 26932
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: Basic self test will be performed at every 50000-th MC step
SLFT: The program will stop after a failed SLFT-requested 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 8 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 (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SUUC: Solute-solute interactions are calculated using minimum image convention based on molecule center distances
SVVC: Solvent-solvent interactions use a 7.7500 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= 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: read from configuration file
CNFG: Configuration file dmpna.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: Partial solute moves performed on the molecules 2 - 2 (atoms 8 - 8)
PARD: Solute rotation sampling is uniform
PARD: Solute group shift sizes= 0.3000 0.3000 0.3000 A Solute group rotation angles= 0.0000 0.0000 0.0000 degrees
PART: Solute axis selection weights= 0.3333 0.3333 0.3333
PAR*: Selection strategy of solute molecules for displacements: shuffled-cyclic
STEP: Solute is perturbed at every 10-th step
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 40.0000 degrees
SAMP: Force-biased Metropolis Monte Carlo lambda= 0.500
The maximum allowed magnitude of a force component= 2411.5193 kcal/mol/A
The maximum allowed magnitude of a torque component= 1899.8357 kcal/mol/radian
SAMP: Metropolis sampling will be used when force or torque cut is applied
SAMP: Force bias is scaled down as a function of the solute-solvent distance.
The scaling function is given as r= 4.00 A sc= 0.2000 r= 7.00 A sc= 1.0000 r=
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: Preferential sampling selection of molecules to be moved
The weight function=constant if r<R= 3.00 otherwise = 3.50+ 4.001/r**1
Preferential sampling function uses the distance between the first solvent atom and the nearest solute heavy atom
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 32.03100 A
Unit cell edge in the y direction= 21.35400 A
Unit cell edge in the z direction= 21.35400 A
Radius of the cells inscribed sphere= 10.67700 A
Radius of the cells circumscribed sphere= 22.01120 A
The volume of the simulation cell= 14605.91797 A**3
Density= 1.010201 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 8 consisting of 2 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 5
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 P AM94 P >PO2 GM 0.000 0.000 0.000 0.912 0.200 3.742 1 1 FIX SLTEP 1.800
2 O AM94 O2 0.740 0.000 1.282 -0.655 0.210 2.960 1 1 FIX SLTEO2 1.520
3 O AM94 O2 0.740 0.000 -1.282 -0.655 0.210 2.960 1 1 FIX SLTEO2 1.520
4 O AM94 OS -O- -0.992 -1.256 0.000 -0.410 0.170 3.000 1 1 FIX SLTEOS 1.520
5 O AM94 OS -O- -0.992 1.256 0.000 -0.410 0.170 3.000 1 1 FIX SLTEOS 1.520
6 C3 AM94 C3 -CH3 -1.921 1.433 1.073 0.109 0.150 3.564 1 1 FIX SLTEC3 2.000
7 C3 AM94 C3 -CH3 -1.921 -1.433 -1.073 0.109 0.150 3.564 1 1 FIX SLTEC3 2.000
8 Na AM94 H4 Na+ GM 2.700 0.000 0.000 1.000 0.048 2.850 2 2 MOV SLTEH4 2.270
Center of mass: -0.02524 0.00000 0.00000 Mass= 148.03125 a.m.u.
Dipole moment components: 2.1250 0.0000 0.0000 absolute value= 2.1250 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 - 7 -1.00000 2.63 2 SLTE 8 - 8 1.00000 0.00
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 7 -1.00000 0 0.00 8 - 8 1.00000 0 0.00
Number of P - O bonds= 4
Total number of bonds= 4
The number of O atoms in the solute= 4
The number of Na atoms in the solute= 1
The number of P atoms in the solute= 1
The number of C3 atoms in the solute= 2
NSLV: Number of solvents= 485 Number of atoms= 1463
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= 2.725 A for atom 8
=== Parameters for Kollman et al. library (AMBER94) ===
pfl atnam fcg rmin c6 c12 sigma epsilon fs rad
1 C C >C=O 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
2 C* C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
3 C2 C2 >CH2 1.9250 781.583801 1272652.625000 3.4300 0.12000 5.30
4 C3 C3 -CH3 2.0000 1228.800049 2516582.750000 3.5636 0.15000 6.00
5 CA C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
6 CB C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 4.50
7 CC C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
8 CD C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
9 CE C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
10 CF C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
11 CG C1 =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
12 CH C1 >CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
13 CI C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
14 CJ C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
15 CM C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
16 CN C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
17 CP C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
18 CT C >C< 1.9080 675.612000 1043079.500000 3.3997 0.10940 2.20
19 H H >NH 0.6000 0.093760 0.139983 1.0691 0.01570 4.00
20 H2 H -NH2 1.2870 9.132309 1328.010742 2.2932 0.01570 4.00
21 H3 H N+H3 1.1870 5.621005 503.116272 2.1150 0.01570 4.00
22 HC H 1.4870 21.725780 7516.075684 2.6495 0.01570 3.30
23 HO H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 3.30
24 HS H -SH 0.6000 0.093760 0.139983 1.0691 0.01570 3.60
25 LP LP 1.2000 6.115295 584.325500 2.1382 0.01600 3.60
26 N N >NH 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
27 N* N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
28 N2 N -NH2 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
29 N3 N N+H3 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
30 NA N >NH 1.8240 801.323547 944293.312500 3.2500 0.17000 4.50
31 NB N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
32 NC N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
33 NT N >N- 1.8500 615.774231 789954.062500 3.2963 0.12000 0.00
34 O O >C=O 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
35 O2 O 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
36 OH O -OH 1.7210 699.746643 581802.937500 3.0665 0.21040 0.00
37 OS O -O- 1.6837 495.732117 361397.562500 3.0000 0.17000 0.00
38 P P >PO2 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
39 S S -S- 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
40 SH S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
41 OT O -OH 0.0000 595.000122 582000.312500 3.1507 0.15207 0.00
42 HT H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
43 CK C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
44 CQ C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
45 CR C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
46 CV C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
47 CW C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
48 H1 H 1.3870 14.307652 3259.696289 2.4714 0.01570 0.00
49 H4 Na Na+ 1.5996 102.655174 55019.628906 2.8501 0.04788 0.00
50 PC q 1.8680 15.064367 20481.511719 3.3284 0.00277 0.00
51 H5 H 1.3590 12.095333 2438.284424 2.4215 0.01500 0.00
52 HA H 1.4590 18.519659 5716.296387 2.5996 0.01500 0.00
53 IP Na Na+ 1.8680 15.064367 20481.511719 3.3284 0.00277 0.00
54 IM Cl Cl- 2.4700 2906.643066 21121432.000000 4.4010 0.10000 0.00
55 HP H MNH+ 1.1000 3.560129 201.823517 1.9600 0.01570 0.00
56 c C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
57 c1 C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
58 c2 C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
59 c3 C >C< 1.9080 675.612000 1043079.500000 3.3997 0.10940 0.00
60 ca C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
61 cp C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
62 cq C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
63 cc C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
64 cd C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
65 ce C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
66 cf C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
67 cg C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
68 ch C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
69 cx C >C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
70 cy C >C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
71 cu C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
72 cv C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
73 h1 H >CH- 1.3870 14.307652 3259.696289 2.4714 0.01570 0.00
74 h2 H >CH- 1.2870 9.132309 1328.010742 2.2932 0.01570 0.00
75 h3 H >CH- 1.1870 5.621005 503.116272 2.1150 0.01570 0.00
76 h4 H >CH- 1.4090 15.023365 3761.691650 2.5106 0.01500 0.00
77 h5 H >CH- 1.3590 12.095333 2438.284424 2.4215 0.01500 0.00
78 ha H =CH- 1.4590 18.519659 5716.296387 2.5996 0.01500 0.00
79 hc H >CH- 1.4870 21.725780 7516.075684 2.6495 0.01570 0.00
80 hn H >NH 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
81 ho H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
82 hp H 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
83 hs H -SH 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
84 hw H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
85 hx H >CH- 1.1000 3.560129 201.823517 1.9600 0.01570 0.00
86 f F -CF 1.7500 224.268372 206132.375000 3.1181 0.06100 0.00
87 cl Mg -Cl 1.9480 1853.486572 3240955.750000 3.4709 0.26500 0.00
88 br Br -Br 2.0200 3652.308105 7940092.000000 3.5992 0.42000 0.00
89 i I -I 2.1500 6321.364746 19979824.000000 3.8309 0.50000 0.00
90 n N =NH 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
91 n1 N -=N 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
92 n2 N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
93 n3 N >N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
94 n4 N >N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
95 na N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
96 nb N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
97 nc N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
98 nd N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
99 ne N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
100 nf N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
101 nh N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
102 no N 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
103 o C =N- 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
104 oh C -OH 1.7210 699.746643 581802.937500 3.0665 0.21040 0.00
105 os C -O- 1.6837 495.732117 361397.562500 3.0000 0.17000 0.00
106 ow C -OH 1.7683 594.825134 581935.687500 3.1508 0.15200 0.00
107 p2 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
108 p3 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
109 p4 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
110 p5 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
111 pb P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
112 px P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
113 py P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
114 s S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
115 s2 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
116 s4 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
117 s6 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
118 sh S -SH 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
119 ss S -S- 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
120 sx S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
121 sy S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
122 C0 Ca Ca2+ 1.7131 27369.421875 22136640.000000 3.0524 8.45979 0.00
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49949625E+04 -.33957426E+03 -.45869619E+04 -.39056870E+02 -.29369463E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: -.39056870E+02 0.10864382E+01 -.30455902E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.65850244E+03 0.21079476E+03 0.44770767E+03
Solute-solvent energy terms: 0.58385E+02 (1/r**12) -0.44407E+02 (1/r**6) -0.35355E+03 (1/r) Solvent energy/molec= -9.458 kcal/mol
Full self test passed (is= 486 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= 50000 E=-.5011257E+04 <E>= -5034.14 Emn= -5074.2 ( 17K) Emx= -4990.5 ( 1K) Us= -333.81 a=0.16 m= 2 PSM R
Egnb=-.36870E+02 Ugnb= -38.846 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 50000) Edev= 0.198E-03
N= 100000 E=-.5003006E+04 <E>= -5029.98 Emn= -5074.2 ( 17K) Emx= -4974.7 ( 88K) Us= -344.61 a=0.16 m= 2 PSM R
Egnb=-.38087E+02 Ugnb= -38.316 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 100000) Edev= 0.943E-03
N= 150000 E=-.5070066E+04 <E>= -5033.67 Emn= -5087.7 ( 133K) Emx= -4974.7 ( 88K) Us= -345.95 a=0.16 m= 2 PSM R
Egnb=-.37542E+02 Ugnb= -38.320 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 150000) Edev= 0.168E-02
N= 200000 E=-.5085745E+04 <E>= -5041.66 Emn= -5118.1 ( 188K) Emx= -4974.7 ( 88K) Us= -349.79 a=0.17 m= 2 PSM R
Egnb=-.39905E+02 Ugnb= -38.330 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 200000) Edev= 0.146E-02
N= 250000 E=-.5078627E+04 <E>= -5047.45 Emn= -5120.2 ( 242K) Emx= -4974.7 ( 88K) Us= -350.41 a=0.17 m= 2 PSM R
Egnb=-.40270E+02 Ugnb= -38.545 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 250000) Edev= 0.215E-02
N= 300000 E=-.5036296E+04 <E>= -5052.81 Emn= -5142.2 ( 253K) Emx= -4974.7 ( 88K) Us= -351.46 a=0.17 m= 2 PSM R
Egnb=-.38774E+02 Ugnb= -38.640 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 300000) Edev= 0.266E-02
N= 350000 E=-.5038005E+04 <E>= -5056.67 Emn= -5142.2 ( 253K) Emx= -4974.7 ( 88K) Us= -351.29 a=0.17 m= 2 PSM R
Egnb=-.36404E+02 Ugnb= -38.407 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 350000) Edev= 0.317E-02
N= 400000 E=-.5060028E+04 <E>= -5057.42 Emn= -5142.2 ( 253K) Emx= -4974.7 ( 88K) Us= -349.26 a=0.16 m= 2 PSM R
Egnb=-.37736E+02 Ugnb= -38.182 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 400000) Edev= 0.447E-02
N= 450000 E=-.5090374E+04 <E>= -5058.78 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -349.85 a=0.16 m= 2 PSM R
Egnb=-.36999E+02 Ugnb= -38.098 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 450000) Edev= 0.576E-02
N= 500000 E=-.5029958E+04 <E>= -5060.63 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -350.34 a=0.15 m= 2 PSM R
Egnb=-.36029E+02 Ugnb= -37.924 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 500000) Edev= 0.676E-02
N= 550000 E=-.5057866E+04 <E>= -5059.58 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -351.38 a=0.15 m= 2 PSM R
Egnb=-.36042E+02 Ugnb= -37.759 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 550000) Edev= 0.266E-02
N= 600000 E=-.5060499E+04 <E>= -5058.88 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -352.01 a=0.15 m= 2 PSM R
Egnb=-.35265E+02 Ugnb= -37.597 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 600000) Edev= 0.747E-03
N= 650000 E=-.5036913E+04 <E>= -5058.51 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -353.43 a=0.15 m= 2 PSM R
Egnb=-.35154E+02 Ugnb= -37.464 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 650000) Edev= 0.893E-03
N= 700000 E=-.5038899E+04 <E>= -5057.92 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -355.60 a=0.15 m= 2 PSM R
Egnb=-.33571E+02 Ugnb= -37.212 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 700000) Edev= 0.917E-03
N= 750000 E=-.5052919E+04 <E>= -5058.33 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -357.78 a=0.15 m= 2 PSM R
Egnb=-.32844E+02 Ugnb= -36.939 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 750000) Edev= 0.318E-02
N= 800000 E=-.5041476E+04 <E>= -5058.28 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -358.37 a=0.15 m= 2 PSM R
Egnb=-.33963E+02 Ugnb= -36.704 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 800000) Edev= 0.165E-02
N= 850000 E=-.5050591E+04 <E>= -5058.62 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -358.54 a=0.15 m= 2 PSM R
Egnb=-.33444E+02 Ugnb= -36.514 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 850000) Edev= 0.527E-02
N= 900000 E=-.5111322E+04 <E>= -5060.72 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -358.73 a=0.15 m= 2 PSM A
Egnb=-.32512E+02 Ugnb= -36.295 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 900000) Edev= 0.882E-02
N= 950000 E=-.5116985E+04 <E>= -5061.82 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -358.94 a=0.15 m= 2 PSM R
Egnb=-.31580E+02 Ugnb= -36.072 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 950000) Edev= 0.929E-02
N=1000000 E=-.5059490E+04 <E>= -5062.36 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -359.37 a=0.15 m= 2 PSM R
Egnb=-.32706E+02 Ugnb= -35.883 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1000000) Edev= 0.109E-01
ENERGY RESULTS:
Total energy average= -5062.36059 kcal/mol
Standard deviation = 26.30100 Range= 171.825 kcal/mol
Constant volume excess heat capacity= 8.07 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.72277E+01 kcal/mol
Solute-solvent energy= -359.3666 SD= 15.7563 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -254.3430 SD= 15.99 kcal/mol Correlation coefficient= 0.15945
Solute solvent energy with inscribed sphere cutoff reweighted average= -264.4827 kcal/mol
Solute-solvent energy contributions: 0.43465E+02 (1/r**12) -0.38033E+02 (1/r**6) -0.36480E+03 (1/r) kcal/mol
Solute intermolecular NB energy contribution from groups with moving atoms=-0.35883E+02 SD= 0.24609E+01 kcal/mol
Solute intramolecular NB energy contribution from groups with moving atoms= 0.10864E+01 SD= 0.19193E-05 kcal/mol
Molecule 1 <e14>= -30.456 SD= 0.00 <Enb-intra>= 0.10864E+01 SD= 0.00 <E-inter>=-0.39057E+02 SD= 0.00 kcal/mol
Molecule 2 <e14>= 0.000 SD= 0.00 <Enb-intra>= 0.00000E+00 SD= 0.00 <E-inter>=-0.35883E+02 SD= 2.46 kcal/mol
Pressure= 0.185098E+03 atm Virial sum= 0.745045E+03 kcal/mol/A Solute virial sum= 0.473246E-09 kcal/mol/A
Virial sum components= 0.259725E+03 0.230738E+03 0.254582E+03
Solute virial sum components: 0.160318E-09 0.165637E-09 0.147291E-09
Solute-solvent group energy averages (kcal/mol)=
1 -0.98960E+00 2 -0.12411E+01
Changes due to solute flexibility are included only after a solvent or the whole solute moved
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 11152
Number of rotation trials around the x, y, z axes: 0 0 0 Acceptance rates=0.000.000.00
Acceptance rate for solute displacement (w/o rotation)= 0.150 for rotation (w/o displacement)= 0.000
Partial solute move acceptance rate= 0.15031 Minimum and maximum= 0.00000 0.15031 Number of attempts= 100000
Maximum solvent acceptance rate= 0.843 at stepsize 0.02 max/2 at 0.30 max/3 at 0.38 max/5 at 0.43
Maximum of Pacc*|r| at |r|= 0.295 Maximum of Pacc*|r|**2 at |r|= 0.343
Testing for solvents not moved in 19 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000041
Solvent 9 c= 8.7 -8.2 5.3 Eb= -16.548 E(slt-slv/12-6-1)= 0.0 0.0 -1.5 ( 109 successive rejections)
Solvent 15 c= -6.3 4.6 4.3 Eb= -23.739 E(slt-slv/12-6-1)= 0.0 0.0 1.0 ( 26 successive rejections)
Solvent 30 c= 6.6 -9.3 6.3 Eb= -15.633 E(slt-slv/12-6-1)= 0.0 0.0 0.3 ( 35 successive rejections)
Solvent 70 c= 5.9 -3.8 -2.3 Eb= -26.048 E(slt-slv/12-6-1)= 0.0 0.0 -1.2 ( 49 successive rejections)
Solvent 148 c= 6.5 5.5 8.9 Eb= -19.988 E(slt-slv/12-6-1)= 0.0 0.0 -3.8 ( 34 successive rejections)
Solvent 172 c= -3.7 7.6 -1.6 Eb= -24.332 E(slt-slv/12-6-1)= 0.0 0.0 1.1 ( 36 successive rejections)
Solvent 220 c= 0.9 7.6 -1.1 Eb= -20.101 E(slt-slv/12-6-1)= 0.0 0.0 -3.1 ( 36 successive rejections)
Solvent 228 c= 1.4 -1.8 -6.3 Eb= -23.490 E(slt-slv/12-6-1)= 0.0 0.1 -1.8 ( 21 successive rejections)
Solvent 230 c= 3.3 3.7 8.2 Eb= -13.810 E(slt-slv/12-6-1)= 0.0 0.0 -2.7 ( 25 successive rejections)
Solvent 260 c= 5.1 4.8 6.6 Eb= -24.309 E(slt-slv/12-6-1)= 0.0 0.0 -6.3 ( 27 successive rejections)
Solvent 287 c= -4.5 -1.5 -2.9 Eb= -16.787 E(slt-slv/12-6-1)= 1.0 0.9 2.0 ( 20 successive rejections)
Solvent 323 c= 4.4 -4.4 -0.0 Eb= -18.582 E(slt-slv/12-6-1)= 0.0 0.1 -2.5 ( 24 successive rejections)
Solvent 332 c= 4.4 4.4 -5.2 Eb= -16.044 E(slt-slv/12-6-1)= 0.0 0.0 2.1 ( 74 successive rejections)
Solvent 333 c= -6.8 -1.7 -4.6 Eb= -24.314 E(slt-slv/12-6-1)= 0.0 0.0 1.8 ( 46 successive rejections)
Solvent 341 c= 9.6 4.6 7.0 Eb= -16.012 E(slt-slv/12-6-1)= 0.0 0.0 -3.7 ( 25 successive rejections)
Solvent 351 c= 4.1 -1.8 -6.6 Eb= -21.736 E(slt-slv/12-6-1)= 0.0 0.0 2.1 ( 28 successive rejections)
Solvent 355 c= -4.7 6.4 5.2 Eb= -20.109 E(slt-slv/12-6-1)= 0.0 0.0 1.1 ( 32 successive rejections)
Solvent 358 c= 1.0 -10.0 5.5 Eb= -22.582 E(slt-slv/12-6-1)= 0.0 0.0 -3.1 ( 23 successive rejections)
Solvent 388 c= 11.5 8.2 3.6 Eb= -26.153 E(slt-slv/12-6-1)= 0.0 0.0 -2.8 ( 32 successive rejections)
Solvent 398 c= 7.3 10.6 -1.1 Eb= -16.975 E(slt-slv/12-6-1)= 0.0 0.0 0.2 ( 106 successive rejections)
Solvent 423 c= -1.1 0.1 7.4 Eb= -14.108 E(slt-slv/12-6-1)= 0.0 0.0 2.0 ( 25 successive rejections)
Solvent 467 c= 6.1 8.5 -2.3 Eb= -19.109 E(slt-slv/12-6-1)= 0.0 0.0 1.8 ( 60 successive rejections)
----- WARNING: above listed 22 solvent molecules were not moved in more than 19 successive trys
Largest number of successive rejections= 109 (for solvent 9)
The smallest and largest solvent perturbation rates= 0.80676 1.11877
The smallest, largest and mean solvent acceptance rates= 0.04686 0.61444 0.41138
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.273569 A ; 10.62409 degrees
The total displacement of the solvent system= 50.211960 A
The average solvent displacement square= 5.187738 A**2
The average total solvent displacement= 2.029538 A SD= 1.033785 A
The minimum and maximum total solvent displacements= 0.269248 7.701771 A
Average translational correlation between successive solvent moves= -0.27695
The acceptance-rate * average displacement**2= 0.027709 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.120358 A
Number of crossing to neighboring cells in the current run:
0 2345 2347 3531 17 8 4122 14 18 4314
5 5 14 0 0 10 0 0 4102 3
7 16 0 0 8 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98025 0.99870 ( -56.16 57.22 deg)
Average solvent orientational correlation between start and end= 0.48630 +/- 0.47315 ( 27.86 deg)
Average absolute solute molecule displacements in the x, y, z directions (per step)= 0.063589 0.058616 0.056239 A
Average total absolute solute molecule displacement= 0.117404 SD= 0.043539 A
Solute selection is shuffled-cyclic Displacement stepsizes= 0.3000 0.3000 0.3000 A
Average absolute solute molecule rotations around the x, y, z axes (per step)= 0.0000 0.0000 0.0000 deg
Rotation is uniformly sampled Stepsizes = 0.0000 0.0000 0.0000 deg
Minimum and maximum orientational correlations for solute molecules between start and end (X axis)= 1.00000 1.00000
Average orientational correlation between start and end (X axis)= 1.00000 +/- 0.00024 ( 0.000 deg)
Minimum and maximum orientational correlations for solute molecules between start and end (Y axis)= 1.00000 1.00000
Average orientational correlation between start and end (Y axis)= 1.00000 +/- 0.00024 ( 0.000 deg)
Minimum and maximum orientational correlations for solute molecules between start and end (Z axis)= 1.00000 1.00000
Average orientational correlation between start and end (Z axis)= 1.00000 +/- 0.00000 ( 0.028 deg)
Total (translational+rotational) RMS displacements of solute molecule 2= 1.85 A
Root mean square displacement of solute molecular centers= 1.854 A Minimum: 1.854 Maximum: 1.854
Individual solute molecule center displacements (A)=
1.85
Relative frequencies of solute molecule move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4545E+03 0.8745E+02
Solute, solvent mass= 148.0312 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1557E+02 0.1576E+02 0.1552E+02
Solute, solvent moments of inertia= 0.3634E+06 0.4504E+06 0.4961E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1579E+07 0.2495E+07 kcal/mol
The oldest position is 54743 configurations old for solvent 398 probability of getting stuck= 0.000E+00
N=1050000 E=-.5053894E+04 <E>= -5063.29 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -359.52 a=0.15 m= 2 PSM R
Egnb=-.32572E+02 Ugnb= -35.725 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1050000) Edev= 0.671E-02
N=1100000 E=-.5037768E+04 <E>= -5063.41 Emn= -5146.5 ( 446K) Emx= -4974.7 ( 88K) Us= -360.02 a=0.15 m= 2 PSM R
Egnb=-.32830E+02 Ugnb= -35.610 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1100000) Edev= 0.651E-02
N=1150000 E=-.5046539E+04 <E>= -5062.33 Emn= -5146.5 ( 446K) Emx= -4971.8 (1112K) Us= -360.24 a=0.16 m= 2 PSM R
Egnb=-.32130E+02 Ugnb= -35.488 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1150000) Edev= 0.737E-02
N=1200000 E=-.5068805E+04 <E>= -5063.07 Emn= -5146.5 ( 446K) Emx= -4971.8 (1112K) Us= -360.95 a=0.16 m= 2 PSM R
Egnb=-.33616E+02 Ugnb= -35.389 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1200000) Edev= 0.324E-02
N=1250000 E=-.5090507E+04 <E>= -5062.89 Emn= -5146.5 ( 446K) Emx= -4971.8 (1112K) Us= -361.34 a=0.16 m= 2 PSM R
Egnb=-.33385E+02 Ugnb= -35.296 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1250000) Edev= 0.159E-02
N=1300000 E=-.5042621E+04 <E>= -5063.76 Emn= -5146.5 ( 446K) Emx= -4971.8 (1112K) Us= -361.31 a=0.16 m= 2 PSM R
Egnb=-.32895E+02 Ugnb= -35.205 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1300000) Edev= 0.207E-03
N=1350000 E=-.5092762E+04 <E>= -5064.97 Emn= -5157.7 (1335K) Emx= -4971.8 (1112K) Us= -361.24 a=0.16 m= 2 PSM A
Egnb=-.33213E+02 Ugnb= -35.102 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1350000) Edev= 0.139E-02
N=1400000 E=-.5056692E+04 <E>= -5066.37 Emn= -5157.7 (1335K) Emx= -4971.8 (1112K) Us= -360.95 a=0.16 m= 2 PSM R
Egnb=-.32463E+02 Ugnb= -35.014 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1400000) Edev= 0.284E-02
N=1450000 E=-.5125911E+04 <E>= -5067.08 Emn= -5157.7 (1335K) Emx= -4971.8 (1112K) Us= -360.67 a=0.16 m= 2 PSM R
Egnb=-.31945E+02 Ugnb= -34.911 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1450000) Edev= 0.367E-02
N=1500000 E=-.5080137E+04 <E>= -5067.95 Emn= -5157.7 (1335K) Emx= -4971.8 (1112K) Us= -360.27 a=0.16 m= 2 PSM R
Egnb=-.32506E+02 Ugnb= -34.828 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1500000) Edev= 0.363E-02
N=1550000 E=-.5062737E+04 <E>= -5068.02 Emn= -5157.7 (1335K) Emx= -4971.8 (1112K) Us= -359.97 a=0.16 m= 2 PSM A
Egnb=-.31451E+02 Ugnb= -34.732 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1550000) Edev= 0.535E-02
N=1600000 E=-.4990277E+04 <E>= -5066.83 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -360.16 a=0.17 m= 2 PSM R
Egnb=-.31159E+02 Ugnb= -34.634 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1600000) Edev= 0.479E-02
N=1650000 E=-.5035289E+04 <E>= -5065.24 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -359.85 a=0.17 m= 2 PSM R
Egnb=-.31870E+02 Ugnb= -34.546 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1650000) Edev= 0.124E-02
N=1700000 E=-.5023581E+04 <E>= -5064.27 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -360.16 a=0.17 m= 2 PSM R
Egnb=-.30600E+02 Ugnb= -34.458 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1700000) Edev= 0.241E-02
N=1750000 E=-.5020969E+04 <E>= -5063.40 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -360.67 a=0.17 m= 2 PSM R
Egnb=-.31071E+02 Ugnb= -34.360 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1750000) Edev= 0.348E-02
N=1800000 E=-.5011749E+04 <E>= -5062.08 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -361.36 a=0.17 m= 2 PSM R
Egnb=-.30860E+02 Ugnb= -34.260 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1800000) Edev= 0.532E-03
N=1850000 E=-.5039870E+04 <E>= -5060.76 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -361.52 a=0.17 m= 2 PSM A
Egnb=-.30544E+02 Ugnb= -34.161 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1850000) Edev= 0.378E-02
N=1900000 E=-.5032708E+04 <E>= -5059.83 Emn= -5157.7 (1335K) Emx= -4955.1 (1559K) Us= -361.83 a=0.16 m= 2 PSM R
Egnb=-.30480E+02 Ugnb= -34.065 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1900000) Edev= 0.264E-02
N=1950000 E=-.5035847E+04 <E>= -5058.68 Emn= -5157.7 (1335K) Emx= -4952.9 (1928K) Us= -362.38 a=0.16 m= 2 PSM R
Egnb=-.30728E+02 Ugnb= -33.982 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 1950000) Edev= 0.406E-03
N=2000000 E=-.5027691E+04 <E>= -5058.01 Emn= -5157.7 (1335K) Emx= -4952.9 (1928K) Us= -363.05 a=0.17 m= 2 PSM R
Egnb=-.30237E+02 Ugnb= -33.895 Einb=0.10864E+01 Uinb= 1.086 E14=-.30456E+02 U14= 0.000 Etor=0.00000E+00 Utor= 0.000
Basic self test passed (is= 1 Nmc= 2000000) Edev= 0.273E-03
ENERGY RESULTS:
Total energy average= -5058.01325 kcal/mol
Standard deviation = 32.49568 Range= 204.806 kcal/mol
Constant volume excess heat capacity= 12.31 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.75855E+01 kcal/mol
Solute-solvent energy= -363.0550 SD= 16.1294 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -240.0096 SD= 22.93 kcal/mol Correlation coefficient= -0.00341
Solute solvent energy with inscribed sphere cutoff reweighted average= -264.4827 kcal/mol
Solute-solvent energy contributions: 0.44705E+02 (1/r**12) -0.38792E+02 (1/r**6) -0.36897E+03 (1/r) kcal/mol
Solute intermolecular NB energy contribution from groups with moving atoms=-0.33895E+02 SD= 0.27324E+01 kcal/mol
Solute intramolecular NB energy contribution from groups with moving atoms= 0.10864E+01 SD= 0.34247E-05 kcal/mol
Molecule 1 <e14>= -30.456 SD= 0.00 <Enb-intra>= 0.10864E+01 SD= 0.00 <E-inter>=-0.39057E+02 SD= 0.00 kcal/mol
Molecule 2 <e14>= 0.000 SD= 0.00 <Enb-intra>= 0.00000E+00 SD= 0.00 <E-inter>=-0.33895E+02 SD= 2.73 kcal/mol
Pressure= 0.187620E+03 atm Virial sum= 0.743433E+03 kcal/mol/A Solute virial sum= 0.123629E-09 kcal/mol/A
Virial sum components= 0.228465E+03 0.256175E+03 0.258793E+03
Solute virial sum components: 0.369109E-10 0.457090E-10 0.410088E-10
Solute-solvent group energy averages (kcal/mol)=
1 -0.99030E+00 2 -0.12431E+01
Changes due to solute flexibility are included only after a solvent or the whole solute moved
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 22615
Number of rotation trials around the x, y, z axes: 0 0 0 Acceptance rates=0.000.000.00
Acceptance rate for solute displacement (w/o rotation)= 0.166 for rotation (w/o displacement)= 0.000
Partial solute move acceptance rate= 0.16639 Minimum and maximum= 0.00000 0.16639 Number of attempts= 200000
Maximum solvent acceptance rate= 0.848 at stepsize 0.02 max/2 at 0.30 max/3 at 0.38 max/5 at 0.43
Maximum of Pacc*|r| at |r|= 0.295 Maximum of Pacc*|r|**2 at |r|= 0.343
Testing for solvents not moved in 19 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000041
Solvent 16 c= 3.7 -5.3 -4.1 Eb= -24.081 E(slt-slv/12-6-1)= 0.0 0.0 -0.2 ( 27 successive rejections)
Solvent 24 c= -2.3 -2.6 5.6 Eb= -15.201 E(slt-slv/12-6-1)= 0.0 0.1 0.6 ( 25 successive rejections)
Solvent 63 c= -1.2 2.0 -7.1 Eb= -17.607 E(slt-slv/12-6-1)= 0.0 0.0 -1.1 ( 24 successive rejections)
Solvent 101 c= 7.3 9.1 -3.5 Eb= -13.654 E(slt-slv/12-6-1)= 0.0 0.0 1.4 ( 40 successive rejections)
Solvent 133 c= 12.1 6.9 4.4 Eb= -21.430 E(slt-slv/12-6-1)= 0.0 0.0 -1.0 ( 53 successive rejections)
Solvent 158 c= -0.3 5.8 4.3 Eb= -24.832 E(slt-slv/12-6-1)= 0.0 0.1 -2.6 ( 109 successive rejections)
Solvent 172 c= -2.9 7.4 -1.1 Eb= -12.001 E(slt-slv/12-6-1)= 0.0 0.0 -0.5 ( 40 successive rejections)
Solvent 218 c= -4.6 -7.8 -0.7 Eb= -19.855 E(slt-slv/12-6-1)= 0.0 0.0 1.3 ( 67 successive rejections)
Solvent 220 c= -0.1 6.8 -1.4 Eb= -27.221 E(slt-slv/12-6-1)= 0.0 0.1 2.1 ( 29 successive rejections)
Solvent 221 c= 3.0 3.8 -4.2 Eb= -15.519 E(slt-slv/12-6-1)= 0.0 0.1 3.2 ( 36 successive rejections)
Solvent 235 c= 5.8 9.9 8.4 Eb= -15.825 E(slt-slv/12-6-1)= 0.0 0.0 1.0 ( 25 successive rejections)
Solvent 271 c= -4.5 -0.8 -6.9 Eb= -19.878 E(slt-slv/12-6-1)= 0.0 0.0 -1.0 ( 57 successive rejections)
Solvent 289 c= 3.3 -9.5 6.9 Eb= -20.309 E(slt-slv/12-6-1)= 0.0 0.0 0.4 ( 61 successive rejections)
Solvent 318 c= 7.4 0.8 0.4 Eb= -22.007 E(slt-slv/12-6-1)= 0.0 0.0 -1.1 ( 33 successive rejections)
Solvent 333 c= -6.0 -3.3 -6.1 Eb= -15.903 E(slt-slv/12-6-1)= 0.0 0.0 1.5 ( 24 successive rejections)
Solvent 381 c= -2.4 7.7 4.0 Eb= -22.618 E(slt-slv/12-6-1)= 0.0 0.0 -0.6 ( 40 successive rejections)
Solvent 421 c= 6.0 3.2 7.7 Eb= -15.258 E(slt-slv/12-6-1)= 0.0 0.0 -2.7 ( 88 successive rejections)
Solvent 423 c= -0.5 -1.1 7.2 Eb= -26.962 E(slt-slv/12-6-1)= 0.0 0.0 -1.3 ( 43 successive rejections)
Solvent 477 c= 0.5 0.3 -8.3 Eb= -18.303 E(slt-slv/12-6-1)= 0.0 0.0 0.1 ( 64 successive rejections)
----- WARNING: above listed 19 solvent molecules were not moved in more than 19 successive trys
Largest number of successive rejections= 109 (for solvent 158)
The smallest and largest solvent perturbation rates= 0.82401 1.10201
The smallest, largest and mean solvent acceptance rates= 0.05591 0.58308 0.41224
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.137276 A ; 5.34083 degrees
The total displacement of the solvent system= 69.914764 A
The average solvent displacement square= 10.057766 A**2
The average total solvent displacement= 2.867684 A SD= 1.354309 A
The minimum and maximum total solvent displacements= 0.422776 8.447875 A
Average translational correlation between successive solvent moves= -0.27727
The acceptance-rate * average displacement**2= 0.006992 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.060432 A
Number of crossing to neighboring cells in the current run:
0 4791 4837 7718 20 13 7797 17 23 7600
17 11 26 0 0 20 0 0 7236 24
24 29 0 0 11 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98420 0.99385 ( -56.39 56.94 deg)
Average solvent orientational correlation between start and end= 0.31350 +/- 0.52657 ( 17.96 deg)
Average absolute solute molecule displacements in the x, y, z directions (per step)= 0.063660 0.059373 0.058349 A
Average total absolute solute molecule displacement= 0.118952 SD= 0.043883 A
Solute selection is shuffled-cyclic Displacement stepsizes= 0.3000 0.3000 0.3000 A
Average absolute solute molecule rotations around the x, y, z axes (per step)= 0.0000 0.0000 0.0000 deg
Rotation is uniformly sampled Stepsizes = 0.0000 0.0000 0.0000 deg
Minimum and maximum orientational correlations for solute molecules between start and end (X axis)= 1.00000 1.00000
Average orientational correlation between start and end (X axis)= 1.00000 +/- 0.00000 ( 0.000 deg)
Minimum and maximum orientational correlations for solute molecules between start and end (Y axis)= 1.00000 1.00000
Average orientational correlation between start and end (Y axis)= 1.00000 +/- 0.00000 ( 0.000 deg)
Minimum and maximum orientational correlations for solute molecules between start and end (Z axis)= 1.00000 1.00000
Average orientational correlation between start and end (Z axis)= 1.00000 +/- 0.00000 ( 0.028 deg)
Total (translational+rotational) RMS displacements of solute molecule 2= 2.70 A
Root mean square displacement of solute molecular centers= 2.697 A Minimum: 2.697 Maximum: 2.697
Individual solute molecule center displacements (A)=
2.70
Relative frequencies of solute molecule move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1997E+03 0.4352E+02
Solute, solvent mass= 148.0312 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7868E+01 0.7735E+01 0.7836E+01
Solute, solvent moments of inertia= 0.3634E+06 0.4504E+06 0.4961E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.6934E+06 0.1242E+07 kcal/mol
The oldest position is 58037 configurations old for solvent 421 probability of getting stuck= 0.000E+00
Current number of blocks for error estimate calculation= 20
Energy Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 10.6652 block size= 100000 nup= 10 ndown= 10 nrun= 7 Uncorrelated
Energy 2*sd= 14.0596 block size= 200000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Energy 2*sd= 19.3133 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
Vir. sum Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 44.4055 block size= 100000 nup= 10 ndown= 10 nrun= 10 Uncorrelated
Vir. sum 2*sd= 46.3564 block size= 200000 nup= 5 ndown= 5 nrun= 9 Uncorrelated
Vir. sum 2*sd= 19.4698 block size= 400000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 2000000 : <U>= -0.5058013E+04 <Uslt>= -0.3630550E+03
Average from 1 to 2000000 : <Uslt(12,6,1)>= 0.4470521E+02 -0.3879220E+02 -0.3689679E+03
Na+DMP-: Kollman-Straatsma(Na+)
SPC water. H-R PBC
Energy block averages: * Heat capacity: o
+ * o+
+ +
+ +
+ * o *+
-0.5026E+04+ * + 0.1153E+02
+ +
+ +
+* o +
+ +
-0.5034E+04+ + 0.1059E+02
+ o +
+ +
+ +
+ +
-0.5043E+04+ + 0.9640E+01
+ o +
+ +
+ o +
+ o +
-0.5051E+04+ * * + 0.8695E+01
+ o * +
+ * o o +
+ o +
+ o o o o o o +
-0.5059E+04+ * + 0.7749E+01
+ @ +
+ +
+ +
+ +
-0.5068E+04+ + 0.6803E+01
+ +
+ +
+ o * * +
+ * * +
-0.5076E+04+ * + 0.5858E+01
+ * +
+ +
+ * +
+ +
-0.5084E+04+ + 0.4912E+01
+ +
+ +
+ +
+ * +
-0.5093E+04+ + 0.3966E+01
+ +
+ +
+ +
+ +
-0.5101E+04+o * + 0.3021E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Checkpoint file is saved on file dmpna.ckp at Nmc= 2000000
+++++ Run number is incremented to 2
Current coordinates are saved on file dmpna.2.crd
Date: Tue May 25 14:30:50 2021
Unix hostname: lh06c23
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 35 seconds
MMC> Input line 51 : ! Run 2M steps
MMC> Input line 52 : STOP
Basic self test passed (is= 1 Nmc= 2000000) Edev= 0.273E-03
Date: Tue May 25 14:30:50 2021
Unix hostname: lh06c23
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 35 seconds
+++++ Closing unit 10
----- at least 8 WARNING messages were issued
>>>>> at least 4 OVERRIDE messages were issued
Normal termination at nMC= 2000000