MCCCS Towhee - Version 7.0.4 (September 18 2012)
Copyright (C) <2012> Marcus G. Martin
Code Contributors for 2012: Marcus G. Martin;
Copyright (C) <2011> Marcus G. Martin
Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
Copyright (C) <2010> Marcus G. Martin
Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2009> Marcus G. Martin
Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2008> Marcus G. Martin
Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
Copyright (C) <2007> Marcus G. Martin
Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
Copyright (C) <2006> Marcus G. Martin
Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
Copyright (C) <2005> Marcus G. Martin
Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
Copyright (C) <2004> Marcus G. Martin
Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
Copyright (C) <2003> Marcus G. Martin
Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
Copyright (C) <2002> Marcus G. Martin
Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
Copyright (C) <2000-2001> Marcus G. Martin
Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs
Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
See the MCCCS Towhee web site for more information and the users manual.
http://towhee.sourceforge.net
We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
-Department of Energy Industrial Technologies Program (MGM)
-National Science Foundation (JIS)
-Department of Energy Computational Science Graduate Fellowship (MGM,CDW)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
Reading from towhee_input file: towhee_input
in directory: current directory
inputformat: Towhee
random_number_generator: RANLUX
random_luxlevel: 3
random_allow_restart: T
ensemble: nvt
temperature: 298.150
nmolty: 1
nmolectyp: 1
numboxes: 1
stepstyle: cycles
nstep: 500
printfreq: 1
blocksize: 5000
moviefreq: 100
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 100
pressurefreq: 2000
trmaxdispfreq: 10
volmaxdispfreq: 5000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_C19eef1
classical_potential: 12-6 plus solvation
READCLASSICAL: pot_num: 2 potential name: 12-6 plus solvation
classical_mixrule: Explicit
lshift: F
ltailc: F
rmin: 0.100000
rcut: 9.00000
rcutin: 9.00000
electrostatic_form: coulomb
coulombstyle: minimum image
dielect: 1.00000
Setting up force field parameters from files
opening forcefield file: 1
Explicit declaration of Cross Terms
Please check the forcefield file carefully
default max_bond_length: 3.00
solvation_style: internal
solvation_type: EEF1
Effective energy function (EEF1) implicit water applied
linit: F
initboxtype: dimensions
initstyle Box: 1
full cbmc
Box: 1 initlattice: simple cubic
Box: 1 initmol: 1
Box: 1 inix,iniy,iniz: 1 1 1
Box idim hmatrix: 1 1 100.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 100.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 100.00000
pm1boxcbswap: 0.100000E-01
pm1cbswmt: 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 1.00000
moltyp: 1 pmavb1ct: 1.000000
avb1rad: 8.00000
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 1.00000
moltyp: 1 pmavb2ct: 1.000000
avb2rad: 8.00000
pmavb3: 0.00000
pmavb3mt: 1.00000
moltyp: 1 pmavb3ct: 1.000000
avb3rad: 8.00000
pmcb: 0.00000
pmcbmt: 1.00000
pmall: 0.00000
pmback: 0.00000
pmbkmt: 1.00000
pmpivot: 0.300000
pmpivmt: 1.00000
pmconrot: 0.00000
pmcrmt: 1.00000
pmcrback: 0.700000
pmcrbmt: 1.00000
pmplane: 0.00000
pmplanebox: 1.00000
planewidth: 3.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 3.00000
pmtraat: 1.00000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.00000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 0.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 0.500000
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004
Original Coupled-Decoupled formulation from
M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
with a decoupled bond length selection from
M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: explicit
cbmc_nb_one_generation : uniform
nch_nb_one : 10
nch_nb : 10
cbmc_dihedral_generation: global gaussian
Use a global gaussian distribution to generate torsions in config-bias
and correct this in the rosenbluth weights
sdevtor: 20.00000
nch_tor : 1
nch_tor_connect : 1
cbmc_bend_generation: global gaussian
Use a globally defined gaussian distribution in configurational-bias
and correct this in the rosenbluth weights
Bend style A mean = equilibrium angle
Bend style A standard deviation = sdev_bend_a
Bend style B has multiple regions
Bend style B mean = function of central atom bondpatt
Bend style B standard deviation = sdev_bend_b
sdevbena: 10.00000
sdevbenb: 20.00000
nch_bend_a : 1
nch_bend_b : 1
cbmc_bond_generation: global gaussian
Use gaussian distribution to generate vibrations in config-bias
and correct this in the rosenbluth weights
mean = equilibrium bond length
standard deviation = sdevvib
sdevvib: 0.10000
nch_vib : 1
two_bond_fixed_endpoint_bias_style: analytic Boltzmann dihedral energy sum
three_bond_fixed_endpoint_bias_style: analytic using max and min 2-4 distance
input_style: polypeptide builder
nunit: 9
nmaxcbmc: 90
Building the protein input file
using the Charmm19E forcefield
for a single zwitterionic polypeptide
or for multiple disulfide bonded zwitterionic polypeptides
peptide: 1 name:r+ stereochem:l bondpartner: 0 terminus:N
peptide: 2 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 3 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 4 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 5 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 6 name:r+ stereochem:l bondpartner: 0 terminus:-
peptide: 7 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 8 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 9 name:i0 stereochem:l bondpartner: 0 terminus:C
arginine protonated
alanine
aspartic acid deprotonated
glycine
alanine
arginine protonated
isoleucine
aspartic acid deprotonated
isoleucine
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
Determining cyclic subunits for molecule type 1
Default total charge on molecule 1 is 0.00000
Total charge in the simulation system: 0.00000
Bond Types
Type: 1 Style: Standard Harmonic Length: 1.5200 Constant: 203802.7
Type: 4 Style: Standard Harmonic Length: 1.3300 Constant: 237015.0
Type: 5 Style: Standard Harmonic Length: 1.3300 Constant: 201286.6
Type: 6 Style: Standard Harmonic Length: 1.2300 Constant: 291865.6
Type: 8 Style: Standard Harmonic Length: 1.5300 Constant: 113223.7
Type: 9 Style: Standard Harmonic Length: 1.5200 Constant: 113223.7
Type: 10 Style: Standard Harmonic Length: 1.4500 Constant: 212357.4
Type: 12 Style: Standard Harmonic Length: 1.5400 Constant: 113223.7
Type: 28 Style: Standard Harmonic Length: 0.9800 Constant: 203802.7
Type: 29 Style: Standard Harmonic Length: 1.0400 Constant: 203802.7
Type: 30 Style: Standard Harmonic Length: 1.0000 Constant: 203802.7
Angle Types
Type: 1 Style: Standard Harmonic Angle: 106.500 Constant: 35225.2
Type: 8 Style: Standard Harmonic Angle: 110.000 Constant: 35225.2
Type: 9 Style: Standard Harmonic Angle: 109.500 Constant: 35225.2
Type: 10 Style: Standard Harmonic Angle: 111.600 Constant: 22644.7
Type: 11 Style: Standard Harmonic Angle: 112.500 Constant: 35225.2
Type: 13 Style: Standard Harmonic Angle: 111.600 Constant: 35225.2
Type: 20 Style: Standard Harmonic Angle: 120.000 Constant: 38999.3
Type: 22 Style: Standard Harmonic Angle: 120.000 Constant: 15096.5
Type: 23 Style: Standard Harmonic Angle: 120.000 Constant: 17612.6
Type: 26 Style: Standard Harmonic Angle: 117.500 Constant: 10064.3
Type: 27 Style: Standard Harmonic Angle: 121.500 Constant: 42773.4
Type: 28 Style: Standard Harmonic Angle: 117.500 Constant: 42773.4
Type: 30 Style: Standard Harmonic Angle: 112.500 Constant: 22644.7
Type: 31 Style: Standard Harmonic Angle: 111.000 Constant: 22644.7
Type: 32 Style: Standard Harmonic Angle: 110.000 Constant: 25160.8
Type: 36 Style: Standard Harmonic Angle: 113.000 Constant: 22644.7
Type: 40 Style: Standard Harmonic Angle: 109.500 Constant: 17612.6
Type: 43 Style: Standard Harmonic Angle: 121.600 Constant: 42773.4
Type: 44 Style: Standard Harmonic Angle: 118.500 Constant: 42773.4
Type: 45 Style: Standard Harmonic Angle: 111.500 Constant: 25160.8
Type: 47 Style: Standard Harmonic Angle: 110.000 Constant: 32709.1
Type: 48 Style: Standard Harmonic Angle: 110.000 Constant: 22644.7
Type: 50 Style: Standard Harmonic Angle: 111.000 Constant: 32709.1
Type: 57 Style: Standard Harmonic Angle: 108.500 Constant: 32709.1
Type: 63 Style: Standard Harmonic Angle: 120.000 Constant: 20128.7
Type: 64 Style: Standard Harmonic Angle: 109.500 Constant: 20128.7
Type: 67 Style: Standard Harmonic Angle: 120.000 Constant: 35225.2
Type: 69 Style: Standard Harmonic Angle: 121.000 Constant: 32709.1
Type: 71 Style: Standard Harmonic Angle: 122.500 Constant: 42773.4
Torsion Types
Type: 4 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 0.0 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Type: 5 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 4126.4 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Type: 7 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 805.1 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Type: 8 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 151.0 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Type: 10 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 301.9 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Improper Torsion Types
Type: 4 Style: Harmonic Angle:0.0000 k 22644.7
Type: 5 Style: Harmonic Angle:0.0000 k 50321.7
Type: 8 Style: Harmonic Angle:0.6155 k 27676.9
Canonical ensemble
3-dimensional periodic box
Additional Center-of-Mass cutoff
Dual Cutoff Configurational-bias Monte Carlo
Coupled-decoupled Configurational-bias MC
Coulombic inter- and intra-molecular interactions
including the real-space terms up to half the shortest box length
Molecular mass for molecule type 1 is 935.6990 g/mol
Reading in initial conformation from towhee_inital
Initial version: -6
Restarting random number generator RANLUX with luxury level 3 from integer seed array
Full initialization of RANLUX with 25 Integers:
6535959 7667023 1958671 9642238 1308275
4802535 4164711 1057446 2021722 15716927
5883828 2185884 8756848 4984717 11541200
2976604 6134467 16213893 9225199 3545549
2242499 6953651 10836039 -3050519 -3050519
RANLUX luxury level set by RLUXIN to: 3
new maximum displacements read from towhee_initial
box: 1
molecule type: 1
Max displacement for Atom translate: 0.094150
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
Max disp. for unit cell perturbation
new box dimensions read from towhee_initial
Box 1 hmatrix(1,x): 100.00000 0.00000 0.00000
Box 1 hmatrix(2,x): 0.00000 100.00000 0.00000
Box 1 hmatrix(3,x): 0.00000 0.00000 100.00000
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential for EEF1 implicit solvent
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i) Num. Atom(j) sigma epsilon shift 1-4sig 1-4eps
1 C 1 C 3.7418 60.3860 0.0000 3.3854 50.3217
1 C 2 CR 3.7997 74.1831 0.0000 3.3854 50.3217
1 C 3 CH1E 3.9779 38.4294 0.0000 3.3854 50.3217
1 C 4 CH2E 3.8620 58.9086 0.0000 3.3854 50.3217
1 C 5 CH3E 3.7997 74.1831 0.0000 3.3854 50.3217
1 C 7 NH1 3.2963 85.1136 0.0000 3.1181 77.6977
1 C 10 NH3 3.2963 85.1136 0.0000 3.1181 77.6977
1 C 11 NC2 3.2963 85.1136 0.0000 3.1181 77.6977
1 C 14 O 3.2963 69.5314 0.0000 3.1181 63.4731
1 C 15 OC 3.2963 140.2052 0.0000 3.1181 127.9893
1 C 20 H 2.5836 38.9010 0.0000 2.4054 35.5116
1 C 21 HC 2.4054 38.9010 0.0000 2.2272 35.5116
2 CR 2 CR 3.8576 91.1325 0.0000 3.3854 50.3217
2 CR 3 CH1E 4.0358 47.2098 0.0000 3.3854 50.3217
2 CR 4 CH2E 3.9200 72.3681 0.0000 3.3854 50.3217
2 CR 5 CH3E 3.8576 91.1325 0.0000 3.3854 50.3217
2 CR 7 NH1 3.3542 104.5604 0.0000 3.1181 77.6977
2 CR 10 NH3 3.3542 104.5604 0.0000 3.1181 77.6977
2 CR 11 NC2 3.3542 104.5604 0.0000 3.1181 77.6977
2 CR 14 O 3.3542 85.4180 0.0000 3.1181 63.4731
2 CR 15 OC 3.3542 172.2395 0.0000 3.1181 127.9893
2 CR 20 H 2.6415 47.7891 0.0000 2.4054 35.5116
2 CR 21 HC 2.4633 47.7891 0.0000 2.2272 35.5116
3 CH1E 3 CH1E 4.2140 24.4563 0.0000 3.3854 50.3217
3 CH1E 4 CH2E 4.0981 37.4892 0.0000 3.3854 50.3217
3 CH1E 5 CH3E 4.0358 47.2098 0.0000 3.3854 50.3217
3 CH1E 7 NH1 3.5324 54.1659 0.0000 3.1181 77.6977
3 CH1E 10 NH3 3.5324 54.1659 0.0000 3.1181 77.6977
3 CH1E 11 NC2 3.5324 54.1659 0.0000 3.1181 77.6977
3 CH1E 14 O 3.5324 44.2495 0.0000 3.1181 63.4731
3 CH1E 15 OC 3.5324 89.2261 0.0000 3.1181 127.9893
3 CH1E 20 H 2.8197 24.7564 0.0000 2.4054 35.5116
3 CH1E 21 HC 2.6415 24.7564 0.0000 2.2272 35.5116
4 CH2E 4 CH2E 3.9823 57.4673 0.0000 3.3854 50.3217
4 CH2E 5 CH3E 3.9200 72.3681 0.0000 3.3854 50.3217
4 CH2E 7 NH1 3.4166 83.0312 0.0000 3.1181 77.6977
4 CH2E 10 NH3 3.4166 83.0312 0.0000 3.1181 77.6977
4 CH2E 11 NC2 3.4166 83.0312 0.0000 3.1181 77.6977
4 CH2E 14 O 3.4166 67.8302 0.0000 3.1181 63.4731
4 CH2E 15 OC 3.4166 136.7750 0.0000 3.1181 127.9893
4 CH2E 20 H 2.7039 37.9492 0.0000 2.4054 35.5116
4 CH2E 21 HC 2.5257 37.9492 0.0000 2.2272 35.5116
5 CH3E 5 CH3E 3.8576 91.1325 0.0000 3.3854 50.3217
5 CH3E 7 NH1 3.3542 104.5604 0.0000 3.1181 77.6977
5 CH3E 10 NH3 3.3542 104.5604 0.0000 3.1181 77.6977
5 CH3E 11 NC2 3.3542 104.5604 0.0000 3.1181 77.6977
5 CH3E 14 O 3.3542 85.4180 0.0000 3.1181 63.4731
5 CH3E 15 OC 3.3542 172.2395 0.0000 3.1181 127.9893
5 CH3E 20 H 2.6415 47.7891 0.0000 2.4054 35.5116
5 CH3E 21 HC 2.4633 47.7891 0.0000 2.2272 35.5116
7 NH1 7 NH1 2.8509 119.9668 0.0000 2.8509 119.9668
7 NH1 10 NH3 2.8509 119.9668 0.0000 2.8509 119.9668
7 NH1 11 NC2 2.8509 119.9668 0.0000 2.8509 119.9668
7 NH1 14 O 2.8509 98.0039 0.0000 2.8509 98.0039
7 NH1 15 OC 2.8509 197.6181 0.0000 2.8509 197.6181
7 NH1 20 H 2.1382 54.8306 0.0000 2.1382 54.8306
7 NH1 21 HC 1.9600 54.8306 0.0000 1.9600 54.8306
10 NH3 10 NH3 2.8509 119.9668 0.0000 2.8509 119.9668
10 NH3 11 NC2 2.8509 119.9668 0.0000 2.8509 119.9668
10 NH3 14 O 2.8509 98.0039 0.0000 2.8509 98.0039
10 NH3 15 OC 2.8509 197.6181 0.0000 2.8509 197.6181
10 NH3 20 H 2.1382 54.8306 0.0000 2.1382 54.8306
10 NH3 21 HC 1.9600 54.8306 0.0000 1.9600 54.8306
11 NC2 11 NC2 2.8509 119.9668 0.0000 2.8509 119.9668
11 NC2 14 O 2.8509 98.0039 0.0000 2.8509 98.0039
11 NC2 15 OC 2.8509 197.6181 0.0000 2.8509 197.6181
11 NC2 20 H 2.1382 54.8306 0.0000 2.1382 54.8306
11 NC2 21 HC 1.9600 54.8306 0.0000 1.9600 54.8306
14 O 14 O 2.8509 80.0618 0.0000 2.8509 80.0618
14 O 15 OC 2.8509 161.4391 0.0000 2.8509 161.4391
14 O 20 H 2.1382 44.7924 0.0000 2.1382 44.7924
14 O 21 HC 1.9600 44.7924 0.0000 1.9600 44.7924
15 OC 15 OC 2.8509 325.5308 0.0000 2.8509 325.5308
15 OC 20 H 2.1382 90.3209 0.0000 2.1382 90.3209
15 OC 21 HC 1.9600 90.3209 0.0000 1.9600 90.3209
20 H 20 H 1.4254 25.0602 0.0000 1.4254 25.0602
20 H 21 HC 1.2473 25.0602 0.0000 1.2473 25.0602
21 HC 21 HC 1.0691 25.0602 0.0000 1.0691 25.0602
Number of MC cycles: 500
Number of molecules: 1
Temperature [K]: 298.15000
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 13115.295 [K] 26.06292 [kcal/mol]
regular 13115.295 [K] 26.06292 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 25168.708 [K] 50.01566 [kcal/mol]
regular 25168.708 [K] 50.01566 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 28574.726 [K] 56.78415 [kcal/mol]
regular 23443.986 [K] 46.58826 [kcal/mol]
improper 5130.740 [K] 10.19589 [kcal/mol]
total nonbond -15474.507 [K] -30.75119 [kcal/mol]
intramolecular -15474.507 [K] -30.75119 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -59369.751 [K] -117.98051 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation -82250.435 [K] -163.44937 [kcal/mol]
total classical -90235.9638 [K] -179.318337 [kcal/mol]
initial virial pressure in box 1 = 4.12
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1 B: 1 -0.9024E+05 0.1000E+07 4.1 1
2 B: 1 -0.9024E+05 0.1000E+07 4.1 1
3 B: 1 -0.9024E+05 0.1000E+07 4.1 1
4 B: 1 -0.9024E+05 0.1000E+07 4.1 1
5 B: 1 -0.9099E+05 0.1000E+07 4.1 1
6 B: 1 -0.9099E+05 0.1000E+07 4.1 1
7 B: 1 -0.9057E+05 0.1000E+07 4.1 1
8 B: 1 -0.9057E+05 0.1000E+07 4.1 1
9 B: 1 -0.9074E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 1. 0.062767
10 B: 1 -0.9074E+05 0.1000E+07 4.1 1
11 B: 1 -0.9074E+05 0.1000E+07 4.1 1
12 B: 1 -0.9074E+05 0.1000E+07 4.1 1
13 B: 1 -0.9074E+05 0.1000E+07 4.1 1
14 B: 1 -0.9001E+05 0.1000E+07 4.1 1
15 B: 1 -0.9001E+05 0.1000E+07 4.1 1
16 B: 1 -0.9001E+05 0.1000E+07 4.1 1
17 B: 1 -0.9001E+05 0.1000E+07 4.1 1
18 B: 1 -0.9001E+05 0.1000E+07 4.1 1
19 B: 1 -0.9008E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 2. 0.083689
20 B: 1 -0.9008E+05 0.1000E+07 4.1 1
21 B: 1 -0.9008E+05 0.1000E+07 4.1 1
22 B: 1 -0.9008E+05 0.1000E+07 4.1 1
23 B: 1 -0.9008E+05 0.1000E+07 4.1 1
24 B: 1 -0.9008E+05 0.1000E+07 4.1 1
25 B: 1 -0.9008E+05 0.1000E+07 4.1 1
26 B: 1 -0.9008E+05 0.1000E+07 4.1 1
27 B: 1 -0.9008E+05 0.1000E+07 4.1 1
28 B: 1 -0.9008E+05 0.1000E+07 4.1 1
29 B: 1 -0.9008E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 1. 0.083689
30 B: 1 -0.9008E+05 0.1000E+07 4.1 1
31 B: 1 -0.9008E+05 0.1000E+07 4.1 1
32 B: 1 -0.9008E+05 0.1000E+07 4.1 1
33 B: 1 -0.9008E+05 0.1000E+07 4.1 1
34 B: 1 -0.8908E+05 0.1000E+07 4.1 1
35 B: 1 -0.8908E+05 0.1000E+07 4.1 1
36 B: 1 -0.8895E+05 0.1000E+07 4.1 1
37 B: 1 -0.8895E+05 0.1000E+07 4.1 1
38 B: 1 -0.8895E+05 0.1000E+07 4.1 1
39 B: 1 -0.8895E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 0. 0.008369
40 B: 1 -0.8895E+05 0.1000E+07 4.1 1
41 B: 1 -0.8895E+05 0.1000E+07 4.1 1
42 B: 1 -0.8895E+05 0.1000E+07 4.1 1
43 B: 1 -0.8895E+05 0.1000E+07 4.1 1
44 B: 1 -0.8895E+05 0.1000E+07 4.1 1
45 B: 1 -0.8895E+05 0.1000E+07 4.1 1
46 B: 1 -0.8895E+05 0.1000E+07 4.1 1
47 B: 1 -0.8895E+05 0.1000E+07 4.1 1
48 B: 1 -0.8895E+05 0.1000E+07 4.1 1
49 B: 1 -0.8898E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 4. 0.016738
50 B: 1 -0.8898E+05 0.1000E+07 4.1 1
51 B: 1 -0.8898E+05 0.1000E+07 4.1 1
52 B: 1 -0.8895E+05 0.1000E+07 4.1 1
53 B: 1 -0.8895E+05 0.1000E+07 4.1 1
54 B: 1 -0.8895E+05 0.1000E+07 4.1 1
55 B: 1 -0.8894E+05 0.1000E+07 4.1 1
56 B: 1 -0.8894E+05 0.1000E+07 4.1 1
57 B: 1 -0.8894E+05 0.1000E+07 4.1 1
58 B: 1 -0.8904E+05 0.1000E+07 4.1 1
59 B: 1 -0.8904E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 4. 0.033476
60 B: 1 -0.8904E+05 0.1000E+07 4.1 1
61 B: 1 -0.8952E+05 0.1000E+07 4.1 1
62 B: 1 -0.8952E+05 0.1000E+07 4.1 1
63 B: 1 -0.8979E+05 0.1000E+07 4.1 1
64 B: 1 -0.8979E+05 0.1000E+07 4.1 1
65 B: 1 -0.8979E+05 0.1000E+07 4.1 1
66 B: 1 -0.8979E+05 0.1000E+07 4.1 1
67 B: 1 -0.8979E+05 0.1000E+07 4.1 1
68 B: 1 -0.8979E+05 0.1000E+07 4.1 1
69 B: 1 -0.8979E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1. 1. 0.066951
70 B: 1 -0.8990E+05 0.1000E+07 4.1 1
71 B: 1 -0.8990E+05 0.1000E+07 4.1 1
72 B: 1 -0.8990E+05 0.1000E+07 4.1 1
73 B: 1 -0.8990E+05 0.1000E+07 4.1 1
74 B: 1 -0.8990E+05 0.1000E+07 4.1 1
75 B: 1 -0.8990E+05 0.1000E+07 4.1 1
76 B: 1 -0.8990E+05 0.1000E+07 4.1 1
77 B: 1 -0.8990E+05 0.1000E+07 4.1 1
78 B: 1 -0.8961E+05 0.1000E+07 4.1 1
79 B: 1 -0.8961E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
80 B: 1 -0.8961E+05 0.1000E+07 4.1 1
81 B: 1 -0.8961E+05 0.1000E+07 4.1 1
82 B: 1 -0.8938E+05 0.1000E+07 4.1 1
83 B: 1 -0.8938E+05 0.1000E+07 4.1 1
84 B: 1 -0.8938E+05 0.1000E+07 4.1 1
85 B: 1 -0.8938E+05 0.1000E+07 4.1 1
86 B: 1 -0.8938E+05 0.1000E+07 4.1 1
87 B: 1 -0.8938E+05 0.1000E+07 4.1 1
88 B: 1 -0.8938E+05 0.1000E+07 4.1 1
89 B: 1 -0.8937E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 5. 2. 0.053561
90 B: 1 -0.8905E+05 0.1000E+07 4.1 1
91 B: 1 -0.8902E+05 0.1000E+07 4.1 1
92 B: 1 -0.8902E+05 0.1000E+07 4.1 1
93 B: 1 -0.8902E+05 0.1000E+07 4.1 1
94 B: 1 -0.8902E+05 0.1000E+07 4.1 1
95 B: 1 -0.8914E+05 0.1000E+07 4.1 1
96 B: 1 -0.8908E+05 0.1000E+07 4.1 1
97 B: 1 -0.8908E+05 0.1000E+07 4.1 1
98 B: 1 -0.8891E+05 0.1000E+07 4.1 1
99 B: 1 -0.8891E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 2. 0.053561
100 B: 1 -0.8891E+05 0.1000E+07 4.1 1
101 B: 1 -0.8891E+05 0.1000E+07 4.1 1
102 B: 1 -0.8872E+05 0.1000E+07 4.1 1
103 B: 1 -0.8902E+05 0.1000E+07 4.1 1
104 B: 1 -0.8902E+05 0.1000E+07 4.1 1
105 B: 1 -0.8902E+05 0.1000E+07 4.1 1
106 B: 1 -0.8902E+05 0.1000E+07 4.1 1
107 B: 1 -0.8902E+05 0.1000E+07 4.1 1
108 B: 1 -0.8902E+05 0.1000E+07 4.1 1
109 B: 1 -0.8902E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 1. 0.053561
110 B: 1 -0.8902E+05 0.1000E+07 4.1 1
111 B: 1 -0.8902E+05 0.1000E+07 4.1 1
112 B: 1 -0.8902E+05 0.1000E+07 4.1 1
113 B: 1 -0.8902E+05 0.1000E+07 4.1 1
114 B: 1 -0.8902E+05 0.1000E+07 4.1 1
115 B: 1 -0.8902E+05 0.1000E+07 4.1 1
116 B: 1 -0.8902E+05 0.1000E+07 4.1 1
117 B: 1 -0.8903E+05 0.1000E+07 4.1 1
118 B: 1 -0.9039E+05 0.1000E+07 4.1 1
119 B: 1 -0.9014E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 3. 0.080342
120 B: 1 -0.9053E+05 0.1000E+07 4.1 1
121 B: 1 -0.9053E+05 0.1000E+07 4.1 1
122 B: 1 -0.9053E+05 0.1000E+07 4.1 1
123 B: 1 -0.9053E+05 0.1000E+07 4.1 1
124 B: 1 -0.9053E+05 0.1000E+07 4.1 1
125 B: 1 -0.9053E+05 0.1000E+07 4.1 1
126 B: 1 -0.9053E+05 0.1000E+07 4.1 1
127 B: 1 -0.9053E+05 0.1000E+07 4.1 1
128 B: 1 -0.9053E+05 0.1000E+07 4.1 1
129 B: 1 -0.9053E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 0. 0.008034
130 B: 1 -0.9053E+05 0.1000E+07 4.1 1
131 B: 1 -0.9053E+05 0.1000E+07 4.1 1
132 B: 1 -0.9053E+05 0.1000E+07 4.1 1
133 B: 1 -0.9053E+05 0.1000E+07 4.1 1
134 B: 1 -0.9053E+05 0.1000E+07 4.1 1
135 B: 1 -0.9053E+05 0.1000E+07 4.1 1
136 B: 1 -0.9053E+05 0.1000E+07 4.1 1
137 B: 1 -0.9053E+05 0.1000E+07 4.1 1
138 B: 1 -0.9053E+05 0.1000E+07 4.1 1
139 B: 1 -0.9053E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
140 B: 1 -0.9053E+05 0.1000E+07 4.1 1
141 B: 1 -0.9053E+05 0.1000E+07 4.1 1
142 B: 1 -0.9053E+05 0.1000E+07 4.1 1
143 B: 1 -0.9059E+05 0.1000E+07 4.1 1
144 B: 1 -0.9059E+05 0.1000E+07 4.1 1
145 B: 1 -0.9059E+05 0.1000E+07 4.1 1
146 B: 1 -0.9058E+05 0.1000E+07 4.1 1
147 B: 1 -0.9058E+05 0.1000E+07 4.1 1
148 B: 1 -0.9058E+05 0.1000E+07 4.1 1
149 B: 1 -0.9057E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.016068
150 B: 1 -0.9057E+05 0.1000E+07 4.1 1
151 B: 1 -0.9057E+05 0.1000E+07 4.1 1
152 B: 1 -0.9057E+05 0.1000E+07 4.1 1
153 B: 1 -0.9055E+05 0.1000E+07 4.1 1
154 B: 1 -0.9053E+05 0.1000E+07 4.1 1
155 B: 1 -0.9053E+05 0.1000E+07 4.1 1
156 B: 1 -0.9053E+05 0.1000E+07 4.1 1
157 B: 1 -0.9053E+05 0.1000E+07 4.1 1
158 B: 1 -0.9047E+05 0.1000E+07 4.1 1
159 B: 1 -0.9047E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.032137
160 B: 1 -0.9044E+05 0.1000E+07 4.1 1
161 B: 1 -0.9044E+05 0.1000E+07 4.1 1
162 B: 1 -0.9044E+05 0.1000E+07 4.1 1
163 B: 1 -0.9047E+05 0.1000E+07 4.1 1
164 B: 1 -0.9047E+05 0.1000E+07 4.1 1
165 B: 1 -0.9047E+05 0.1000E+07 4.1 1
166 B: 1 -0.9047E+05 0.1000E+07 4.1 1
167 B: 1 -0.9047E+05 0.1000E+07 4.1 1
168 B: 1 -0.9047E+05 0.1000E+07 4.1 1
169 B: 1 -0.9047E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1. 0. 0.003214
170 B: 1 -0.9047E+05 0.1000E+07 4.1 1
171 B: 1 -0.9047E+05 0.1000E+07 4.1 1
172 B: 1 -0.9047E+05 0.1000E+07 4.1 1
173 B: 1 -0.9046E+05 0.1000E+07 4.1 1
174 B: 1 -0.9046E+05 0.1000E+07 4.1 1
175 B: 1 -0.9046E+05 0.1000E+07 4.1 1
176 B: 1 -0.9046E+05 0.1000E+07 4.1 1
177 B: 1 -0.9046E+05 0.1000E+07 4.1 1
178 B: 1 -0.9046E+05 0.1000E+07 4.1 1
179 B: 1 -0.9046E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1. 1. 0.006427
180 B: 1 -0.9046E+05 0.1000E+07 4.1 1
181 B: 1 -0.9046E+05 0.1000E+07 4.1 1
182 B: 1 -0.9046E+05 0.1000E+07 4.1 1
183 B: 1 -0.9046E+05 0.1000E+07 4.1 1
184 B: 1 -0.9048E+05 0.1000E+07 4.1 1
185 B: 1 -0.9048E+05 0.1000E+07 4.1 1
186 B: 1 -0.9048E+05 0.1000E+07 4.1 1
187 B: 1 -0.9049E+05 0.1000E+07 4.1 1
188 B: 1 -0.9049E+05 0.1000E+07 4.1 1
189 B: 1 -0.9049E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.012855
190 B: 1 -0.9049E+05 0.1000E+07 4.1 1
191 B: 1 -0.9049E+05 0.1000E+07 4.1 1
192 B: 1 -0.9049E+05 0.1000E+07 4.1 1
193 B: 1 -0.9049E+05 0.1000E+07 4.1 1
194 B: 1 -0.9063E+05 0.1000E+07 4.1 1
195 B: 1 -0.9043E+05 0.1000E+07 4.1 1
196 B: 1 -0.9043E+05 0.1000E+07 4.1 1
197 B: 1 -0.9043E+05 0.1000E+07 4.1 1
198 B: 1 -0.9043E+05 0.1000E+07 4.1 1
199 B: 1 -0.9043E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.025709
200 B: 1 -0.9043E+05 0.1000E+07 4.1 1
201 B: 1 -0.9048E+05 0.1000E+07 4.1 1
202 B: 1 -0.9048E+05 0.1000E+07 4.1 1
203 B: 1 -0.9048E+05 0.1000E+07 4.1 1
204 B: 1 -0.9048E+05 0.1000E+07 4.1 1
205 B: 1 -0.9048E+05 0.1000E+07 4.1 1
206 B: 1 -0.9048E+05 0.1000E+07 4.1 1
207 B: 1 -0.9052E+05 0.1000E+07 4.1 1
208 B: 1 -0.9052E+05 0.1000E+07 4.1 1
209 B: 1 -0.9320E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.051419
210 B: 1 -0.9318E+05 0.1000E+07 4.1 1
211 B: 1 -0.9318E+05 0.1000E+07 4.1 1
212 B: 1 -0.9318E+05 0.1000E+07 4.1 1
213 B: 1 -0.9318E+05 0.1000E+07 4.1 1
214 B: 1 -0.9320E+05 0.1000E+07 4.1 1
215 B: 1 -0.9320E+05 0.1000E+07 4.1 1
216 B: 1 -0.9313E+05 0.1000E+07 4.1 1
217 B: 1 -0.9313E+05 0.1000E+07 4.1 1
218 B: 1 -0.9313E+05 0.1000E+07 4.1 1
219 B: 1 -0.9316E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 5. 4. 0.082270
220 B: 1 -0.9274E+05 0.1000E+07 4.1 1
221 B: 1 -0.9274E+05 0.1000E+07 4.1 1
222 B: 1 -0.9274E+05 0.1000E+07 4.1 1
223 B: 1 -0.9274E+05 0.1000E+07 4.1 1
224 B: 1 -0.9274E+05 0.1000E+07 4.1 1
225 B: 1 -0.9274E+05 0.1000E+07 4.1 1
226 B: 1 -0.9230E+05 0.1000E+07 4.1 1
227 B: 1 -0.9230E+05 0.1000E+07 4.1 1
228 B: 1 -0.9203E+05 0.1000E+07 4.1 1
229 B: 1 -0.9203E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 1. 0.054847
230 B: 1 -0.9203E+05 0.1000E+07 4.1 1
231 B: 1 -0.9203E+05 0.1000E+07 4.1 1
232 B: 1 -0.9203E+05 0.1000E+07 4.1 1
233 B: 1 -0.9203E+05 0.1000E+07 4.1 1
234 B: 1 -0.9203E+05 0.1000E+07 4.1 1
235 B: 1 -0.9203E+05 0.1000E+07 4.1 1
236 B: 1 -0.9203E+05 0.1000E+07 4.1 1
237 B: 1 -0.9203E+05 0.1000E+07 4.1 1
238 B: 1 -0.9203E+05 0.1000E+07 4.1 1
239 B: 1 -0.9203E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 0. 0.005485
240 B: 1 -0.9203E+05 0.1000E+07 4.1 1
241 B: 1 -0.9203E+05 0.1000E+07 4.1 1
242 B: 1 -0.9202E+05 0.1000E+07 4.1 1
243 B: 1 -0.9202E+05 0.1000E+07 4.1 1
244 B: 1 -0.9202E+05 0.1000E+07 4.1 1
245 B: 1 -0.9202E+05 0.1000E+07 4.1 1
246 B: 1 -0.9202E+05 0.1000E+07 4.1 1
247 B: 1 -0.9202E+05 0.1000E+07 4.1 1
248 B: 1 -0.9202E+05 0.1000E+07 4.1 1
249 B: 1 -0.9202E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 4. 0.010969
250 B: 1 -0.9203E+05 0.1000E+07 4.1 1
251 B: 1 -0.9203E+05 0.1000E+07 4.1 1
252 B: 1 -0.9203E+05 0.1000E+07 4.1 1
253 B: 1 -0.9203E+05 0.1000E+07 4.1 1
254 B: 1 -0.9203E+05 0.1000E+07 4.1 1
255 B: 1 -0.9216E+05 0.1000E+07 4.1 1
256 B: 1 -0.9216E+05 0.1000E+07 4.1 1
257 B: 1 -0.9216E+05 0.1000E+07 4.1 1
258 B: 1 -0.9223E+05 0.1000E+07 4.1 1
259 B: 1 -0.9223E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.021939
260 B: 1 -0.9223E+05 0.1000E+07 4.1 1
261 B: 1 -0.9223E+05 0.1000E+07 4.1 1
262 B: 1 -0.9223E+05 0.1000E+07 4.1 1
263 B: 1 -0.9223E+05 0.1000E+07 4.1 1
264 B: 1 -0.9223E+05 0.1000E+07 4.1 1
265 B: 1 -0.9223E+05 0.1000E+07 4.1 1
266 B: 1 -0.9223E+05 0.1000E+07 4.1 1
267 B: 1 -0.9220E+05 0.1000E+07 4.1 1
268 B: 1 -0.9220E+05 0.1000E+07 4.1 1
269 B: 1 -0.9220E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1. 1. 0.043877
270 B: 1 -0.9220E+05 0.1000E+07 4.1 1
271 B: 1 -0.9220E+05 0.1000E+07 4.1 1
272 B: 1 -0.9220E+05 0.1000E+07 4.1 1
273 B: 1 -0.9220E+05 0.1000E+07 4.1 1
274 B: 1 -0.9220E+05 0.1000E+07 4.1 1
275 B: 1 -0.9222E+05 0.1000E+07 4.1 1
276 B: 1 -0.9222E+05 0.1000E+07 4.1 1
277 B: 1 -0.9222E+05 0.1000E+07 4.1 1
278 B: 1 -0.9222E+05 0.1000E+07 4.1 1
279 B: 1 -0.9229E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.087754
280 B: 1 -0.9229E+05 0.1000E+07 4.1 1
281 B: 1 -0.9229E+05 0.1000E+07 4.1 1
282 B: 1 -0.9229E+05 0.1000E+07 4.1 1
283 B: 1 -0.9229E+05 0.1000E+07 4.1 1
284 B: 1 -0.9229E+05 0.1000E+07 4.1 1
285 B: 1 -0.9229E+05 0.1000E+07 4.1 1
286 B: 1 -0.9229E+05 0.1000E+07 4.1 1
287 B: 1 -0.9229E+05 0.1000E+07 4.1 1
288 B: 1 -0.9229E+05 0.1000E+07 4.1 1
289 B: 1 -0.9229E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
290 B: 1 -0.9229E+05 0.1000E+07 4.1 1
291 B: 1 -0.9229E+05 0.1000E+07 4.1 1
292 B: 1 -0.9229E+05 0.1000E+07 4.1 1
293 B: 1 -0.9229E+05 0.1000E+07 4.1 1
294 B: 1 -0.9229E+05 0.1000E+07 4.1 1
295 B: 1 -0.9229E+05 0.1000E+07 4.1 1
296 B: 1 -0.9229E+05 0.1000E+07 4.1 1
297 B: 1 -0.9229E+05 0.1000E+07 4.1 1
298 B: 1 -0.9229E+05 0.1000E+07 4.1 1
299 B: 1 -0.9229E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 0. 0.008775
300 B: 1 -0.9229E+05 0.1000E+07 4.1 1
301 B: 1 -0.9232E+05 0.1000E+07 4.1 1
302 B: 1 -0.9232E+05 0.1000E+07 4.1 1
303 B: 1 -0.9232E+05 0.1000E+07 4.1 1
304 B: 1 -0.9232E+05 0.1000E+07 4.1 1
305 B: 1 -0.9232E+05 0.1000E+07 4.1 1
306 B: 1 -0.9232E+05 0.1000E+07 4.1 1
307 B: 1 -0.9232E+05 0.1000E+07 4.1 1
308 B: 1 -0.9232E+05 0.1000E+07 4.1 1
309 B: 1 -0.9232E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.017551
310 B: 1 -0.9229E+05 0.1000E+07 4.1 1
311 B: 1 -0.9233E+05 0.1000E+07 4.1 1
312 B: 1 -0.9233E+05 0.1000E+07 4.1 1
313 B: 1 -0.9243E+05 0.1000E+07 4.1 1
314 B: 1 -0.9243E+05 0.1000E+07 4.1 1
315 B: 1 -0.9243E+05 0.1000E+07 4.1 1
316 B: 1 -0.9243E+05 0.1000E+07 4.1 1
317 B: 1 -0.9243E+05 0.1000E+07 4.1 1
318 B: 1 -0.9243E+05 0.1000E+07 4.1 1
319 B: 1 -0.9243E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.035102
320 B: 1 -0.9243E+05 0.1000E+07 4.1 1
321 B: 1 -0.9268E+05 0.1000E+07 4.1 1
322 B: 1 -0.9268E+05 0.1000E+07 4.1 1
323 B: 1 -0.9271E+05 0.1000E+07 4.1 1
324 B: 1 -0.9209E+05 0.1000E+07 4.1 1
325 B: 1 -0.9213E+05 0.1000E+07 4.1 1
326 B: 1 -0.9213E+05 0.1000E+07 4.1 1
327 B: 1 -0.9213E+05 0.1000E+07 4.1 1
328 B: 1 -0.9205E+05 0.1000E+07 4.1 1
329 B: 1 -0.9205E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 3. 0.052653
330 B: 1 -0.9205E+05 0.1000E+07 4.1 1
331 B: 1 -0.9205E+05 0.1000E+07 4.1 1
332 B: 1 -0.9207E+05 0.1000E+07 4.1 1
333 B: 1 -0.9204E+05 0.1000E+07 4.1 1
334 B: 1 -0.9204E+05 0.1000E+07 4.1 1
335 B: 1 -0.9204E+05 0.1000E+07 4.1 1
336 B: 1 -0.9204E+05 0.1000E+07 4.1 1
337 B: 1 -0.9204E+05 0.1000E+07 4.1 1
338 B: 1 -0.9204E+05 0.1000E+07 4.1 1
339 B: 1 -0.9191E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 2. 0.052653
340 B: 1 -0.9191E+05 0.1000E+07 4.1 1
341 B: 1 -0.9191E+05 0.1000E+07 4.1 1
342 B: 1 -0.9211E+05 0.1000E+07 4.1 1
343 B: 1 -0.9211E+05 0.1000E+07 4.1 1
344 B: 1 -0.9235E+05 0.1000E+07 4.1 1
345 B: 1 -0.9224E+05 0.1000E+07 4.1 1
346 B: 1 -0.9201E+05 0.1000E+07 4.1 1
347 B: 1 -0.9201E+05 0.1000E+07 4.1 1
348 B: 1 -0.9201E+05 0.1000E+07 4.1 1
349 B: 1 -0.9201E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.105305
350 B: 1 -0.9208E+05 0.1000E+07 4.1 1
351 B: 1 -0.9208E+05 0.1000E+07 4.1 1
352 B: 1 -0.9208E+05 0.1000E+07 4.1 1
353 B: 1 -0.9208E+05 0.1000E+07 4.1 1
354 B: 1 -0.9208E+05 0.1000E+07 4.1 1
355 B: 1 -0.9208E+05 0.1000E+07 4.1 1
356 B: 1 -0.9208E+05 0.1000E+07 4.1 1
357 B: 1 -0.9208E+05 0.1000E+07 4.1 1
358 B: 1 -0.9201E+05 0.1000E+07 4.1 1
359 B: 1 -0.9207E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1. 0. 0.010531
360 B: 1 -0.9207E+05 0.1000E+07 4.1 1
361 B: 1 -0.9207E+05 0.1000E+07 4.1 1
362 B: 1 -0.9207E+05 0.1000E+07 4.1 1
363 B: 1 -0.9108E+05 0.1000E+07 4.1 1
364 B: 1 -0.9108E+05 0.1000E+07 4.1 1
365 B: 1 -0.9108E+05 0.1000E+07 4.1 1
366 B: 1 -0.9108E+05 0.1000E+07 4.1 1
367 B: 1 -0.9108E+05 0.1000E+07 4.1 1
368 B: 1 -0.9108E+05 0.1000E+07 4.1 1
369 B: 1 -0.9108E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 2. 0.014041
370 B: 1 -0.9111E+05 0.1000E+07 4.1 1
371 B: 1 -0.9111E+05 0.1000E+07 4.1 1
372 B: 1 -0.9112E+05 0.1000E+07 4.1 1
373 B: 1 -0.9112E+05 0.1000E+07 4.1 1
374 B: 1 -0.9112E+05 0.1000E+07 4.1 1
375 B: 1 -0.9112E+05 0.1000E+07 4.1 1
376 B: 1 -0.9110E+05 0.1000E+07 4.1 1
377 B: 1 -0.9110E+05 0.1000E+07 4.1 1
378 B: 1 -0.9110E+05 0.1000E+07 4.1 1
379 B: 1 -0.9110E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 5. 4. 0.022465
380 B: 1 -0.9110E+05 0.1000E+07 4.1 1
381 B: 1 -0.9110E+05 0.1000E+07 4.1 1
382 B: 1 -0.9110E+05 0.1000E+07 4.1 1
383 B: 1 -0.9019E+05 0.1000E+07 4.1 1
384 B: 1 -0.9019E+05 0.1000E+07 4.1 1
385 B: 1 -0.9019E+05 0.1000E+07 4.1 1
386 B: 1 -0.9019E+05 0.1000E+07 4.1 1
387 B: 1 -0.9016E+05 0.1000E+07 4.1 1
388 B: 1 -0.9019E+05 0.1000E+07 4.1 1
389 B: 1 -0.9054E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 2. 0.029954
390 B: 1 -0.9054E+05 0.1000E+07 4.1 1
391 B: 1 -0.9054E+05 0.1000E+07 4.1 1
392 B: 1 -0.9054E+05 0.1000E+07 4.1 1
393 B: 1 -0.9054E+05 0.1000E+07 4.1 1
394 B: 1 -0.9059E+05 0.1000E+07 4.1 1
395 B: 1 -0.9058E+05 0.1000E+07 4.1 1
396 B: 1 -0.9058E+05 0.1000E+07 4.1 1
397 B: 1 -0.9058E+05 0.1000E+07 4.1 1
398 B: 1 -0.9058E+05 0.1000E+07 4.1 1
399 B: 1 -0.9058E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.059907
400 B: 1 -0.9058E+05 0.1000E+07 4.1 1
401 B: 1 -0.9058E+05 0.1000E+07 4.1 1
402 B: 1 -0.9058E+05 0.1000E+07 4.1 1
403 B: 1 -0.9058E+05 0.1000E+07 4.1 1
404 B: 1 -0.9055E+05 0.1000E+07 4.1 1
405 B: 1 -0.9048E+05 0.1000E+07 4.1 1
406 B: 1 -0.9054E+05 0.1000E+07 4.1 1
407 B: 1 -0.9054E+05 0.1000E+07 4.1 1
408 B: 1 -0.9021E+05 0.1000E+07 4.1 1
409 B: 1 -0.9021E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 4. 0.119814
410 B: 1 -0.9021E+05 0.1000E+07 4.1 1
411 B: 1 -0.9021E+05 0.1000E+07 4.1 1
412 B: 1 -0.9021E+05 0.1000E+07 4.1 1
413 B: 1 -0.9021E+05 0.1000E+07 4.1 1
414 B: 1 -0.9021E+05 0.1000E+07 4.1 1
415 B: 1 -0.9021E+05 0.1000E+07 4.1 1
416 B: 1 -0.9012E+05 0.1000E+07 4.1 1
417 B: 1 -0.9012E+05 0.1000E+07 4.1 1
418 B: 1 -0.9012E+05 0.1000E+07 4.1 1
419 B: 1 -0.9012E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 1. 0.059907
420 B: 1 -0.9012E+05 0.1000E+07 4.1 1
421 B: 1 -0.9012E+05 0.1000E+07 4.1 1
422 B: 1 -0.9012E+05 0.1000E+07 4.1 1
423 B: 1 -0.9012E+05 0.1000E+07 4.1 1
424 B: 1 -0.9012E+05 0.1000E+07 4.1 1
425 B: 1 -0.9012E+05 0.1000E+07 4.1 1
426 B: 1 -0.9012E+05 0.1000E+07 4.1 1
427 B: 1 -0.9012E+05 0.1000E+07 4.1 1
428 B: 1 -0.8900E+05 0.1000E+07 4.1 1
429 B: 1 -0.8900E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 0. 0.005991
430 B: 1 -0.8900E+05 0.1000E+07 4.1 1
431 B: 1 -0.8900E+05 0.1000E+07 4.1 1
432 B: 1 -0.8900E+05 0.1000E+07 4.1 1
433 B: 1 -0.8900E+05 0.1000E+07 4.1 1
434 B: 1 -0.8900E+05 0.1000E+07 4.1 1
435 B: 1 -0.8903E+05 0.1000E+07 4.1 1
436 B: 1 -0.8903E+05 0.1000E+07 4.1 1
437 B: 1 -0.8902E+05 0.1000E+07 4.1 1
438 B: 1 -0.8902E+05 0.1000E+07 4.1 1
439 B: 1 -0.8902E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.011981
440 B: 1 -0.8902E+05 0.1000E+07 4.1 1
441 B: 1 -0.8902E+05 0.1000E+07 4.1 1
442 B: 1 -0.8902E+05 0.1000E+07 4.1 1
443 B: 1 -0.8904E+05 0.1000E+07 4.1 1
444 B: 1 -0.8904E+05 0.1000E+07 4.1 1
445 B: 1 -0.8904E+05 0.1000E+07 4.1 1
446 B: 1 -0.8904E+05 0.1000E+07 4.1 1
447 B: 1 -0.8904E+05 0.1000E+07 4.1 1
448 B: 1 -0.8904E+05 0.1000E+07 4.1 1
449 B: 1 -0.8911E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.023963
450 B: 1 -0.8911E+05 0.1000E+07 4.1 1
451 B: 1 -0.8911E+05 0.1000E+07 4.1 1
452 B: 1 -0.8931E+05 0.1000E+07 4.1 1
453 B: 1 -0.8931E+05 0.1000E+07 4.1 1
454 B: 1 -0.8931E+05 0.1000E+07 4.1 1
455 B: 1 -0.8944E+05 0.1000E+07 4.1 1
456 B: 1 -0.8944E+05 0.1000E+07 4.1 1
457 B: 1 -0.8963E+05 0.1000E+07 4.1 1
458 B: 1 -0.8963E+05 0.1000E+07 4.1 1
459 B: 1 -0.8963E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 3. 0.035944
460 B: 1 -0.8963E+05 0.1000E+07 4.1 1
461 B: 1 -0.8963E+05 0.1000E+07 4.1 1
462 B: 1 -0.8963E+05 0.1000E+07 4.1 1
463 B: 1 -0.8961E+05 0.1000E+07 4.1 1
464 B: 1 -0.8950E+05 0.1000E+07 4.1 1
465 B: 1 -0.8950E+05 0.1000E+07 4.1 1
466 B: 1 -0.8950E+05 0.1000E+07 4.1 1
467 B: 1 -0.8950E+05 0.1000E+07 4.1 1
468 B: 1 -0.8950E+05 0.1000E+07 4.1 1
469 B: 1 -0.8950E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 2. 0.071888
470 B: 1 -0.8950E+05 0.1000E+07 4.1 1
471 B: 1 -0.8950E+05 0.1000E+07 4.1 1
472 B: 1 -0.8951E+05 0.1000E+07 4.1 1
473 B: 1 -0.8956E+05 0.1000E+07 4.1 1
474 B: 1 -0.8956E+05 0.1000E+07 4.1 1
475 B: 1 -0.8956E+05 0.1000E+07 4.1 1
476 B: 1 -0.8956E+05 0.1000E+07 4.1 1
477 B: 1 -0.8955E+05 0.1000E+07 4.1 1
478 B: 1 -0.8991E+05 0.1000E+07 4.1 1
479 B: 1 -0.8991E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 4. 3. 0.107833
480 B: 1 -0.8991E+05 0.1000E+07 4.1 1
481 B: 1 -0.8990E+05 0.1000E+07 4.1 1
482 B: 1 -0.9003E+05 0.1000E+07 4.1 1
483 B: 1 -0.9003E+05 0.1000E+07 4.1 1
484 B: 1 -0.9003E+05 0.1000E+07 4.1 1
485 B: 1 -0.9003E+05 0.1000E+07 4.1 1
486 B: 1 -0.9003E+05 0.1000E+07 4.1 1
487 B: 1 -0.9003E+05 0.1000E+07 4.1 1
488 B: 1 -0.9159E+05 0.1000E+07 4.1 1
489 B: 1 -0.9159E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 3. 3. 0.215665
490 B: 1 -0.9147E+05 0.1000E+07 4.1 1
491 B: 1 -0.9147E+05 0.1000E+07 4.1 1
492 B: 1 -0.9147E+05 0.1000E+07 4.1 1
493 B: 1 -0.9147E+05 0.1000E+07 4.1 1
494 B: 1 -0.9147E+05 0.1000E+07 4.1 1
495 B: 1 -0.9147E+05 0.1000E+07 4.1 1
496 B: 1 -0.9147E+05 0.1000E+07 4.1 1
497 B: 1 -0.9147E+05 0.1000E+07 4.1 1
498 B: 1 -0.9147E+05 0.1000E+07 4.1 1
499 B: 1 -0.9147E+05 0.1000E+07 4.1 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 2. 0. 0.021567
500 B: 1 -0.9147E+05 0.1000E+07 4.1 1
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 100.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 100.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 100.00000
* Configurational-Bias SWAP Moves *
Molecule type: 1
From box 1 to box 1 Attempted: 3 Grown: 3 Accepted: 0
* Pivot Torsional Moves *
Molecule type: 1 Box: 1
Torsional Atoms Attempts Accepted % Accepted
1 2 2 0 0.00
2 1 1 0 0.00
2 5 2 0 0.00
3 2 3 2 66.67
5 6 3 1 33.33
6 5 1 0 0.00
6 7 2 2 100.00
7 6 3 1 33.33
7 8 1 0 0.00
8 7 2 1 50.00
8 9 4 0 0.00
9 8 1 0 0.00
9 10 1 0 0.00
10 9 5 0 0.00
11 9 4 1 25.00
20 21 6 1 16.67
20 3 2 0 0.00
21 20 2 1 50.00
21 22 2 1 50.00
26 27 3 0 0.00
26 22 1 0 0.00
27 26 1 1 100.00
27 28 2 0 0.00
28 27 1 0 0.00
28 35 2 0 0.00
30 31 4 1 25.00
31 30 3 0 0.00
35 36 1 0 0.00
35 28 1 0 0.00
36 35 1 1 100.00
36 37 2 0 0.00
37 36 2 0 0.00
37 40 1 0 0.00
40 41 1 1 100.00
40 37 4 1 25.00
41 40 4 1 25.00
42 41 1 0 0.00
42 46 1 0 0.00
46 47 2 0 0.00
46 42 2 0 0.00
47 46 4 1 25.00
47 50 1 0 0.00
48 63 2 0 0.00
50 51 3 0 0.00
51 50 1 0 0.00
52 51 1 1 100.00
52 53 3 1 33.33
54 56 1 0 0.00
55 54 3 1 33.33
56 54 7 1 14.29
63 48 1 0 0.00
64 63 1 0 0.00
64 65 1 0 0.00
65 64 1 0 0.00
67 68 2 1 50.00
68 67 3 1 33.33
72 73 2 1 50.00
72 65 3 0 0.00
73 74 1 0 0.00
73 76 1 1 100.00
74 73 4 0 0.00
74 81 2 0 0.00
76 73 2 0 0.00
77 76 3 1 33.33
81 82 2 0 0.00
81 74 1 1 100.00
82 81 1 0 0.00
82 83 3 0 0.00
82 85 1 0 0.00
83 82 5 1 20.00
85 82 3 0 0.00
85 86 1 1 100.00
86 85 3 0 0.00
totals: 160 30 18.75
* Pivot breakdown by size of move *
Box: 1
Size of Move Attempts Accepted % Accepted
0.00 30.00 25 9 36.00
30.00 60.00 26 5 19.23
60.00 90.00 24 2 8.33
90.00 120.00 26 1 3.85
120.00 150.00 30 3 10.00
150.00 180.00 29 10 34.48
totals: 160 30 18.75
* Backbone Concerted Rotation Moves *
Molecule type: 1 Box: 1
Atom Attempts Accepted % Accepted
1 11 0 0.00
2 9 0 0.00
3 9 0 0.00
20 4 0 0.00
21 6 0 0.00
22 6 0 0.00
26 4 1 25.00
27 8 0 0.00
28 4 0 0.00
35 6 0 0.00
36 11 0 0.00
37 10 0 0.00
40 9 0 0.00
41 10 0 0.00
42 8 0 0.00
46 5 0 0.00
47 9 0 0.00
48 6 0 0.00
63 7 1 14.29
64 9 0 0.00
65 8 0 0.00
72 5 0 0.00
73 4 0 0.00
74 6 0 0.00
81 12 0 0.00
82 12 0 0.00
83 6 0 0.00
totals: 204 2 0.98
* Atom Translation Moves *
Molecule: 1 Box: 1 Attempts: 133. Accepted: 93. Accepted: 69.925 %
Final Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 12272.292 [K] 24.38769 [kcal/mol]
regular 12272.292 [K] 24.38769 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 24954.926 [K] 49.59082 [kcal/mol]
regular 24954.926 [K] 49.59082 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 33581.696 [K] 66.73408 [kcal/mol]
regular 28097.789 [K] 55.83637 [kcal/mol]
improper 5483.907 [K] 10.89771 [kcal/mol]
total nonbond -14414.480 [K] -28.64468 [kcal/mol]
intramolecular -14414.480 [K] -28.64468 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -63689.938 [K] -126.56565 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation -84178.049 [K] -167.27995 [kcal/mol]
total classical -91473.5526 [K] -181.777693 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.10000E+04
Volume^2 nm^6 0.10000E+07
Molecule Number 1 1.000
Molar Volume ml/mol 0.60220E+06
Specific Density g/ml 0.00155379
Number Density nm-3 1 0.00100
Mole Fraction 1 1.0000000
Radius of Gyration A 1 7.7342405
Ideal Pressure kPa 0.41176E+01
Ideal p_i <N/V>kT kPa 1 0.41176E+01
Total Classical K -0.9072E+05
Inter vdw K 0.0000E+00
Angle K 0.2589E+05
Torsion K 0.3165E+05
Intra vdw K -0.1493E+05
External Field K 0.0000E+00
Vibration K 0.1318E+05
Coulomb K -0.6293E+05
Tail vdw K 0.0000E+00
Solvation K -0.8358E+05
G: Sum{<u_i><N_i>} kJ/mol 0.0000E+00
U kJ/mol -0.7542E+03
C_v: T^2<H^2>-<H>^2 J/K mol 0.1365E+03
Please see towhee_citations for a list of suggested citations for this simulation
