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: /towheebase/Examples/Canonical_Ensemble/Amber_Villin/
inputformat: Towhee
random_number_generator: RANLUX
random_luxlevel: 3
random_allow_restart: T
ensemble: nvt
temperature: 300.000
nmolty: 2
nmolectyp: 2 1
numboxes: 1
stepstyle: cycles
nstep: 10
printfreq: 1
blocksize: 2
moviefreq: 100
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 2
pressurefreq: 2000
trmaxdispfreq: 10
volmaxdispfreq: 5000
potentialstyle: internal
ffnumber: 3
ff_filename:
/towheebase/ForceFields/towhee_ff_Amber96
/towheebase/ForceFields/towhee_ff_LGM
/towheebase/ForceFields/towhee_ff_mgmstereo
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
lshift: F
ltailc: F
rmin: 0.100000
rcut: 10.0000
rcutin: 10.0000
electrostatic_form: coulomb
coulombstyle: minimum image
dielect: 1.00000
Setting up force field parameters from files
opening forcefield file: 1
opening forcefield file: 2
opening forcefield file: 3
Lorentz-Berthelot Mixing rules
Arithmetic mean of sigma terms
Geometric mean of epsilon term
default max_bond_length: 3.00
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc full cbmc
Box: 1 initlattice: simple cubic simple cubic
Box: 1 initmol: 2 1
Box: 1 inix,iniy,iniz: 3 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 0.00000
pmcb: 0.100000
pmcbmt: 0.00000 1.00000
pmall: 0.00000 0.00000
pmback: 0.200000
pmbkmt: 0.00000 1.00000
pmtraat: 0.210000
pmtamt: 0.00000 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.600000
pmtcmt: 0.660000 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 0.00000 1.00000
rmrot: 0.500000E-01
tarot: 0.500000
cbmc_formulation: Martin and Frischknecht 2006
Coupled to pre-nonbond formulation from
M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: Martin and Frischknecht
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the LGM force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:Cl- charge: -1.00000
input_style: polypeptide builder
nunit: 36
nmaxcbmc: 49
Building the protein input file
using then Amber-96 forcefield
for a single zwitterionic polypeptide
or for multiple disulfide bonded zwitterionic polypeptides
peptide: 1 name:m0 stereochem:l bondpartner: 0 terminus:N
peptide: 2 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 3 name:s0 stereochem:l bondpartner: 0 terminus:-
peptide: 4 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 5 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 6 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 7 name:f0 stereochem:l bondpartner: 0 terminus:-
peptide: 8 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 9 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 10 name:v0 stereochem:l bondpartner: 0 terminus:-
peptide: 11 name:f0 stereochem:l bondpartner: 0 terminus:-
peptide: 12 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 13 name:m0 stereochem:l bondpartner: 0 terminus:-
peptide: 14 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 15 name:r+ stereochem:l bondpartner: 0 terminus:-
peptide: 16 name:s0 stereochem:l bondpartner: 0 terminus:-
peptide: 17 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 18 name:f0 stereochem:l bondpartner: 0 terminus:-
peptide: 19 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 20 name:n0 stereochem:l bondpartner: 0 terminus:-
peptide: 21 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 22 name:p0 stereochem:l bondpartner: 0 terminus:-
peptide: 23 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 24 name:w0 stereochem:l bondpartner: 0 terminus:-
peptide: 25 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 26 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 27 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 28 name:n0 stereochem:l bondpartner: 0 terminus:-
peptide: 29 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 30 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 31 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 32 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 33 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 34 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 35 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 36 name:f0 stereochem:l bondpartner: 0 terminus:C
L-methionine
L-leucine
L-serine
L-aspartic acid deprotonated
L-glutamic acid deprotonated
L-aspartic acid deprotonated
L-phenylalanine
L-lysine protonated
L-alanine
L-valine
L-phenylalanine
racemic glycine
L-methionine
L-threonine
L-arginine protonated
L-serine
L-alanine
L-phenylalanine
L-alanine
L-asparagine
L-leucine
L-proline
L-leucine
L-tryptophan
L-lysine protonated
L-glutamine
L-glutamine
L-asparagine
L-leucine
L-lysine protonated
L-lysine protonated
L-glutamic acid deprotonated
L-lysine protonated
racemic glycine
L-leucine
L-phenylalanine
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
for molecule type 2
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Default total charge on molecule 1 is -1.00000
Default total charge on molecule 2 is 2.00000
Total charge in the simulation system: 0.00000
Bond Types
Type: 2 Style: Standard Harmonic Length: 1.4190 Constant: 224937.8
Type: 4 Style: Standard Harmonic Length: 1.5220 Constant: 159519.7
Type: 5 Style: Standard Harmonic Length: 1.3350 Constant: 246576.1
Type: 9 Style: Standard Harmonic Length: 1.2290 Constant: 286833.5
Type: 10 Style: Standard Harmonic Length: 1.2500 Constant: 330110.1
Type: 12 Style: Standard Harmonic Length: 1.4590 Constant: 195248.0
Type: 13 Style: Standard Harmonic Length: 1.4950 Constant: 159519.7
Type: 14 Style: Standard Harmonic Length: 1.3520 Constant: 274756.3
Type: 15 Style: Standard Harmonic Length: 1.0800 Constant: 184680.5
Type: 16 Style: Standard Harmonic Length: 1.4000 Constant: 236008.6
Type: 17 Style: Standard Harmonic Length: 1.4040 Constant: 236008.6
Type: 19 Style: Standard Harmonic Length: 1.5100 Constant: 159519.7
Type: 20 Style: Standard Harmonic Length: 1.3400 Constant: 242047.2
Type: 21 Style: Standard Harmonic Length: 1.3810 Constant: 214873.5
Type: 36 Style: Standard Harmonic Length: 1.3800 Constant: 215376.7
Type: 40 Style: Standard Harmonic Length: 1.5260 Constant: 155997.1
Type: 42 Style: Standard Harmonic Length: 1.0900 Constant: 171093.6
Type: 43 Style: Standard Harmonic Length: 1.4490 Constant: 169584.0
Type: 45 Style: Standard Harmonic Length: 1.4630 Constant: 169584.0
Type: 46 Style: Standard Harmonic Length: 1.4710 Constant: 184680.5
Type: 47 Style: Standard Harmonic Length: 1.4100 Constant: 161029.3
Type: 48 Style: Standard Harmonic Length: 1.8100 Constant: 114230.2
Type: 50 Style: Standard Harmonic Length: 1.0100 Constant: 218396.0
Type: 51 Style: Standard Harmonic Length: 0.9600 Constant: 278278.8
Angle Types
Type: 1 Style: Standard Harmonic Angle: 120.000 Constant: 31702.6
Type: 2 Style: Standard Harmonic Angle: 120.000 Constant: 17612.6
Type: 8 Style: Standard Harmonic Angle: 111.100 Constant: 31702.6
Type: 9 Style: Standard Harmonic Angle: 109.500 Constant: 25160.8
Type: 10 Style: Standard Harmonic Angle: 110.100 Constant: 31702.6
Type: 11 Style: Standard Harmonic Angle: 111.200 Constant: 40257.3
Type: 12 Style: Standard Harmonic Angle: 121.900 Constant: 25160.8
Type: 13 Style: Standard Harmonic Angle: 120.000 Constant: 15096.5
Type: 22 Style: Standard Harmonic Angle: 134.900 Constant: 31702.6
Type: 23 Style: Standard Harmonic Angle: 108.800 Constant: 31702.6
Type: 24 Style: Standard Harmonic Angle: 115.600 Constant: 31702.6
Type: 25 Style: Standard Harmonic Angle: 108.700 Constant: 35225.2
Type: 26 Style: Standard Harmonic Angle: 120.000 Constant: 35225.2
Type: 28 Style: Standard Harmonic Angle: 116.200 Constant: 31702.6
Type: 32 Style: Standard Harmonic Angle: 122.700 Constant: 31702.6
Type: 33 Style: Standard Harmonic Angle: 132.800 Constant: 35225.2
Type: 34 Style: Standard Harmonic Angle: 114.000 Constant: 31702.6
Type: 35 Style: Standard Harmonic Angle: 123.200 Constant: 25160.8
Type: 41 Style: Standard Harmonic Angle: 128.600 Constant: 35225.2
Type: 42 Style: Standard Harmonic Angle: 106.400 Constant: 31702.6
Type: 48 Style: Standard Harmonic Angle: 104.400 Constant: 35225.2
Type: 55 Style: Standard Harmonic Angle: 117.000 Constant: 35225.2
Type: 64 Style: Standard Harmonic Angle: 111.600 Constant: 35225.2
Type: 65 Style: Standard Harmonic Angle: 123.100 Constant: 15096.5
Type: 66 Style: Standard Harmonic Angle: 116.600 Constant: 35225.2
Type: 67 Style: Standard Harmonic Angle: 120.400 Constant: 40257.3
Type: 68 Style: Standard Harmonic Angle: 125.000 Constant: 35225.2
Type: 69 Style: Standard Harmonic Angle: 109.500 Constant: 20128.7
Type: 70 Style: Standard Harmonic Angle: 109.700 Constant: 40257.3
Type: 71 Style: Standard Harmonic Angle: 111.200 Constant: 40257.3
Type: 72 Style: Standard Harmonic Angle: 114.700 Constant: 25160.8
Type: 74 Style: Standard Harmonic Angle: 118.000 Constant: 25160.8
Type: 75 Style: Standard Harmonic Angle: 118.040 Constant: 15096.5
Type: 76 Style: Standard Harmonic Angle: 118.400 Constant: 17612.6
Type: 77 Style: Standard Harmonic Angle: 108.500 Constant: 27676.9
Type: 80 Style: Standard Harmonic Angle: 98.900 Constant: 31199.4
Type: 84 Style: Standard Harmonic Angle: 109.500 Constant: 17612.6
Type: 91 Style: Standard Harmonic Angle: 122.900 Constant: 40257.3
Type: 102 Style: Standard Harmonic Angle: 126.000 Constant: 40257.3
Torsion Types
Type: 1 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1824.2 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 8 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 0.0 m:2.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 9 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1761.3 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 11 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1207.7 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 23 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 78.3 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 24 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 83.9 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 27 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1258.0 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 28 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 167.7 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 30 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 842.9 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 31 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 3283.5 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 32 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1824.2 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 33 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1509.6 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 38 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 767.4 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 41 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 754.8 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 43 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 151.0 m:2.0 d: 3.1415927
Index 2 k: 427.7 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 44 Style: Amber/Charmm/Gromos Cosine Series n: 3
Index 1 k: 251.6 m:4.0 d: 3.1415927
Index 2 k: 75.5 m:3.0 d: 3.1415927
Index 3 k: 266.7 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 45 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 50.3 m:4.0 d: 0.0000000
Index 2 k: 35.2 m:2.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Type: 46 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 1258.0 m:2.0 d: 3.1415927
Index 2 k: 1006.4 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (0.833) 1-4 coulomb
Improper Torsion Types
Type: 1 Style: Amber Improper Torsion k: 5283.8 m:2.0 d: 3.142
Type: 2 Style: Amber Improper Torsion k: 503.2 m:2.0 d: 3.142
Type: 3 Style: Amber Improper Torsion k: 553.5 m:2.0 d: 3.142
Type: 4 Style: MGM Stereochemistry Enforcer
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 79.9040 g/mol
Molecular mass for molecule type 2 is 4191.9283 g/mol
Calling initconf
Selected random number generator RANLUX with luxury level 3 and single integer seed 1302002
RANLUX LUXURY LEVEL SET BY RLUXGO : 3 P= 223
RANLUX INITIALIZED BY RLUXGO FROM SEEDS 1302002 0 0
Testing random number generator using the single integer seed
0.354084 0.719681 0.403250 0.706761 0.174308
10 million RNG sum (approximately 5 million): 5000151.5761168618
Box idim hinverse: 1 1 0.01000 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.01000 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.01000
INITCONF: building template for molecule type: 1
Initial Structure Growth Trial: 1
INITCONF: building template for molecule type: 2
Initial Structure Growth Trial: 1
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
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 3.3997 43.2766 0.0000 3.3997 21.6383
1 C 2 CA 3.3997 43.2766 0.0000 3.3997 21.6383
1 C 6 CW 3.3997 43.2766 0.0000 3.3997 21.6383
1 C 8 CB 3.3997 43.2766 0.0000 3.3997 21.6383
1 C 9 C* 3.3997 43.2766 0.0000 3.3997 21.6383
1 C 10 CN 3.3997 43.2766 0.0000 3.3997 21.6383
1 C 13 CT 3.3997 48.8105 0.0000 3.3997 24.4052
1 C 16 H 2.2344 18.4907 0.0000 2.2344 9.2454
1 C 17 H1 2.9355 18.4907 0.0000 2.9355 9.2454
1 C 20 H4 2.9551 18.0738 0.0000 2.9551 9.0369
1 C 22 HA 2.9997 18.0738 0.0000 2.9997 9.0369
1 C 23 HC 3.0246 18.4907 0.0000 3.0246 9.2454
1 C 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
1 C 26 HP 2.6798 18.4907 0.0000 2.6798 9.2454
1 C 31 N 3.3248 60.8455 0.0000 3.3248 30.4228
1 C 32 NA 3.3248 60.8455 0.0000 3.3248 30.4228
1 C 36 N2 3.3248 60.8455 0.0000 3.3248 30.4228
1 C 37 N3 3.3703 60.8455 0.0000 3.3703 30.4228
1 C 38 O 3.1798 67.6260 0.0000 3.1798 33.8130
1 C 39 O2 3.1798 67.6260 0.0000 3.1798 33.8130
1 C 40 OH 3.2331 67.6904 0.0000 3.2331 33.8452
1 C 45 S 3.4816 73.7860 0.0000 3.4816 36.8930
1 C 49 Cl- 3.9230 48.2721 0.0000 1.6998 0.0000
2 CA 2 CA 3.3997 43.2766 0.0000 3.3997 21.6383
2 CA 6 CW 3.3997 43.2766 0.0000 3.3997 21.6383
2 CA 8 CB 3.3997 43.2766 0.0000 3.3997 21.6383
2 CA 9 C* 3.3997 43.2766 0.0000 3.3997 21.6383
2 CA 10 CN 3.3997 43.2766 0.0000 3.3997 21.6383
2 CA 13 CT 3.3997 48.8105 0.0000 3.3997 24.4052
2 CA 16 H 2.2344 18.4907 0.0000 2.2344 9.2454
2 CA 17 H1 2.9355 18.4907 0.0000 2.9355 9.2454
2 CA 20 H4 2.9551 18.0738 0.0000 2.9551 9.0369
2 CA 22 HA 2.9997 18.0738 0.0000 2.9997 9.0369
2 CA 23 HC 3.0246 18.4907 0.0000 3.0246 9.2454
2 CA 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
2 CA 26 HP 2.6798 18.4907 0.0000 2.6798 9.2454
2 CA 31 N 3.3248 60.8455 0.0000 3.3248 30.4228
2 CA 32 NA 3.3248 60.8455 0.0000 3.3248 30.4228
2 CA 36 N2 3.3248 60.8455 0.0000 3.3248 30.4228
2 CA 37 N3 3.3703 60.8455 0.0000 3.3703 30.4228
2 CA 38 O 3.1798 67.6260 0.0000 3.1798 33.8130
2 CA 39 O2 3.1798 67.6260 0.0000 3.1798 33.8130
2 CA 40 OH 3.2331 67.6904 0.0000 3.2331 33.8452
2 CA 45 S 3.4816 73.7860 0.0000 3.4816 36.8930
2 CA 49 Cl- 3.9230 48.2721 0.0000 1.6998 0.0000
6 CW 6 CW 3.3997 43.2766 0.0000 3.3997 21.6383
6 CW 8 CB 3.3997 43.2766 0.0000 3.3997 21.6383
6 CW 9 C* 3.3997 43.2766 0.0000 3.3997 21.6383
6 CW 10 CN 3.3997 43.2766 0.0000 3.3997 21.6383
6 CW 13 CT 3.3997 48.8105 0.0000 3.3997 24.4052
6 CW 16 H 2.2344 18.4907 0.0000 2.2344 9.2454
6 CW 17 H1 2.9355 18.4907 0.0000 2.9355 9.2454
6 CW 20 H4 2.9551 18.0738 0.0000 2.9551 9.0369
6 CW 22 HA 2.9997 18.0738 0.0000 2.9997 9.0369
6 CW 23 HC 3.0246 18.4907 0.0000 3.0246 9.2454
6 CW 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
6 CW 26 HP 2.6798 18.4907 0.0000 2.6798 9.2454
6 CW 31 N 3.3248 60.8455 0.0000 3.3248 30.4228
6 CW 32 NA 3.3248 60.8455 0.0000 3.3248 30.4228
6 CW 36 N2 3.3248 60.8455 0.0000 3.3248 30.4228
6 CW 37 N3 3.3703 60.8455 0.0000 3.3703 30.4228
6 CW 38 O 3.1798 67.6260 0.0000 3.1798 33.8130
6 CW 39 O2 3.1798 67.6260 0.0000 3.1798 33.8130
6 CW 40 OH 3.2331 67.6904 0.0000 3.2331 33.8452
6 CW 45 S 3.4816 73.7860 0.0000 3.4816 36.8930
6 CW 49 Cl- 3.9230 48.2721 0.0000 1.6998 0.0000
8 CB 8 CB 3.3997 43.2766 0.0000 3.3997 21.6383
8 CB 9 C* 3.3997 43.2766 0.0000 3.3997 21.6383
8 CB 10 CN 3.3997 43.2766 0.0000 3.3997 21.6383
8 CB 13 CT 3.3997 48.8105 0.0000 3.3997 24.4052
8 CB 16 H 2.2344 18.4907 0.0000 2.2344 9.2454
8 CB 17 H1 2.9355 18.4907 0.0000 2.9355 9.2454
8 CB 20 H4 2.9551 18.0738 0.0000 2.9551 9.0369
8 CB 22 HA 2.9997 18.0738 0.0000 2.9997 9.0369
8 CB 23 HC 3.0246 18.4907 0.0000 3.0246 9.2454
8 CB 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
8 CB 26 HP 2.6798 18.4907 0.0000 2.6798 9.2454
8 CB 31 N 3.3248 60.8455 0.0000 3.3248 30.4228
8 CB 32 NA 3.3248 60.8455 0.0000 3.3248 30.4228
8 CB 36 N2 3.3248 60.8455 0.0000 3.3248 30.4228
8 CB 37 N3 3.3703 60.8455 0.0000 3.3703 30.4228
8 CB 38 O 3.1798 67.6260 0.0000 3.1798 33.8130
8 CB 39 O2 3.1798 67.6260 0.0000 3.1798 33.8130
8 CB 40 OH 3.2331 67.6904 0.0000 3.2331 33.8452
8 CB 45 S 3.4816 73.7860 0.0000 3.4816 36.8930
8 CB 49 Cl- 3.9230 48.2721 0.0000 1.6998 0.0000
9 C* 9 C* 3.3997 43.2766 0.0000 3.3997 21.6383
9 C* 10 CN 3.3997 43.2766 0.0000 3.3997 21.6383
9 C* 13 CT 3.3997 48.8105 0.0000 3.3997 24.4052
9 C* 16 H 2.2344 18.4907 0.0000 2.2344 9.2454
9 C* 17 H1 2.9355 18.4907 0.0000 2.9355 9.2454
9 C* 20 H4 2.9551 18.0738 0.0000 2.9551 9.0369
9 C* 22 HA 2.9997 18.0738 0.0000 2.9997 9.0369
9 C* 23 HC 3.0246 18.4907 0.0000 3.0246 9.2454
9 C* 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
9 C* 26 HP 2.6798 18.4907 0.0000 2.6798 9.2454
9 C* 31 N 3.3248 60.8455 0.0000 3.3248 30.4228
9 C* 32 NA 3.3248 60.8455 0.0000 3.3248 30.4228
9 C* 36 N2 3.3248 60.8455 0.0000 3.3248 30.4228
9 C* 37 N3 3.3703 60.8455 0.0000 3.3703 30.4228
9 C* 38 O 3.1798 67.6260 0.0000 3.1798 33.8130
9 C* 39 O2 3.1798 67.6260 0.0000 3.1798 33.8130
9 C* 40 OH 3.2331 67.6904 0.0000 3.2331 33.8452
9 C* 45 S 3.4816 73.7860 0.0000 3.4816 36.8930
9 C* 49 Cl- 3.9230 48.2721 0.0000 1.6998 0.0000
10 CN 10 CN 3.3997 43.2766 0.0000 3.3997 21.6383
10 CN 13 CT 3.3997 48.8105 0.0000 3.3997 24.4052
10 CN 16 H 2.2344 18.4907 0.0000 2.2344 9.2454
10 CN 17 H1 2.9355 18.4907 0.0000 2.9355 9.2454
10 CN 20 H4 2.9551 18.0738 0.0000 2.9551 9.0369
10 CN 22 HA 2.9997 18.0738 0.0000 2.9997 9.0369
10 CN 23 HC 3.0246 18.4907 0.0000 3.0246 9.2454
10 CN 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
10 CN 26 HP 2.6798 18.4907 0.0000 2.6798 9.2454
10 CN 31 N 3.3248 60.8455 0.0000 3.3248 30.4228
10 CN 32 NA 3.3248 60.8455 0.0000 3.3248 30.4228
10 CN 36 N2 3.3248 60.8455 0.0000 3.3248 30.4228
10 CN 37 N3 3.3703 60.8455 0.0000 3.3703 30.4228
10 CN 38 O 3.1798 67.6260 0.0000 3.1798 33.8130
10 CN 39 O2 3.1798 67.6260 0.0000 3.1798 33.8130
10 CN 40 OH 3.2331 67.6904 0.0000 3.2331 33.8452
10 CN 45 S 3.4816 73.7860 0.0000 3.4816 36.8930
10 CN 49 Cl- 3.9230 48.2721 0.0000 1.6998 0.0000
13 CT 13 CT 3.3997 55.0519 0.0000 3.3997 27.5259
13 CT 16 H 2.2344 20.8552 0.0000 2.2344 10.4276
13 CT 17 H1 2.9355 20.8552 0.0000 2.9355 10.4276
13 CT 20 H4 2.9551 20.3849 0.0000 2.9551 10.1925
13 CT 22 HA 2.9997 20.3849 0.0000 2.9997 10.1925
13 CT 23 HC 3.0246 20.8552 0.0000 3.0246 10.4276
13 CT 24 HO 1.6998 0.0000 0.0000 1.6998 0.0000
13 CT 26 HP 2.6798 20.8552 0.0000 2.6798 10.4276
13 CT 31 N 3.3248 68.6259 0.0000 3.3248 34.3130
13 CT 32 NA 3.3248 68.6259 0.0000 3.3248 34.3130
13 CT 36 N2 3.3248 68.6259 0.0000 3.3248 34.3130
13 CT 37 N3 3.3703 68.6259 0.0000 3.3703 34.3130
13 CT 38 O 3.1798 76.2734 0.0000 3.1798 38.1367
13 CT 39 O2 3.1798 76.2734 0.0000 3.1798 38.1367
13 CT 40 OH 3.2331 76.3460 0.0000 3.2331 38.1730
13 CT 45 S 3.4816 83.2211 0.0000 3.4816 41.6106
13 CT 49 Cl- 3.9230 54.4447 0.0000 1.6998 0.0000
16 H 16 H 1.0691 7.9005 0.0000 1.0691 3.9503
16 H 17 H1 1.7702 7.9005 0.0000 1.7702 3.9503
16 H 20 H4 1.7898 7.7224 0.0000 1.7898 3.8612
16 H 22 HA 1.8344 7.7224 0.0000 1.8344 3.8612
16 H 23 HC 1.8593 7.9005 0.0000 1.8593 3.9503
16 H 24 HO 0.5345 0.0000 0.0000 0.5345 0.0000
16 H 26 HP 1.5145 7.9005 0.0000 1.5145 3.9503
16 H 31 N 2.1595 25.9974 0.0000 2.1595 12.9987
16 H 32 NA 2.1595 25.9974 0.0000 2.1595 12.9987
16 H 36 N2 2.1595 25.9974 0.0000 2.1595 12.9987
16 H 37 N3 2.2050 25.9974 0.0000 2.2050 12.9987
16 H 38 O 2.0145 28.8945 0.0000 2.0145 14.4472
16 H 39 O2 2.0145 28.8945 0.0000 2.0145 14.4472
16 H 40 OH 2.0678 28.9220 0.0000 2.0678 14.4610
16 H 45 S 2.3163 31.5264 0.0000 2.3163 15.7632
16 H 49 Cl- 2.7577 20.6251 0.0000 0.5345 0.0000
17 H1 17 H1 2.4714 7.9005 0.0000 2.4714 3.9503
17 H1 20 H4 2.4910 7.7224 0.0000 2.4910 3.8612
17 H1 22 HA 2.5355 7.7224 0.0000 2.5355 3.8612
17 H1 23 HC 2.5604 7.9005 0.0000 2.5604 3.9503
17 H1 24 HO 1.2357 0.0000 0.0000 1.2357 0.0000
17 H1 26 HP 2.2157 7.9005 0.0000 2.2157 3.9503
17 H1 31 N 2.8607 25.9974 0.0000 2.8607 12.9987
17 H1 32 NA 2.8607 25.9974 0.0000 2.8607 12.9987
17 H1 36 N2 2.8607 25.9974 0.0000 2.8607 12.9987
17 H1 37 N3 2.9061 25.9974 0.0000 2.9061 12.9987
17 H1 38 O 2.7156 28.8945 0.0000 2.7156 14.4472
17 H1 39 O2 2.7156 28.8945 0.0000 2.7156 14.4472
17 H1 40 OH 2.7689 28.9220 0.0000 2.7689 14.4610
17 H1 45 S 3.0175 31.5264 0.0000 3.0175 15.7632
17 H1 49 Cl- 3.4588 20.6251 0.0000 1.2357 0.0000
20 H4 20 H4 2.5106 7.5482 0.0000 2.5106 3.7741
20 H4 22 HA 2.5551 7.5482 0.0000 2.5551 3.7741
20 H4 23 HC 2.5800 7.7224 0.0000 2.5800 3.8612
20 H4 24 HO 1.2553 0.0000 0.0000 1.2553 0.0000
20 H4 26 HP 2.2353 7.7224 0.0000 2.2353 3.8612
20 H4 31 N 2.8803 25.4112 0.0000 2.8803 12.7056
20 H4 32 NA 2.8803 25.4112 0.0000 2.8803 12.7056
20 H4 36 N2 2.8803 25.4112 0.0000 2.8803 12.7056
20 H4 37 N3 2.9257 25.4112 0.0000 2.9257 12.7056
20 H4 38 O 2.7352 28.2430 0.0000 2.7352 14.1215
20 H4 39 O2 2.7352 28.2430 0.0000 2.7352 14.1215
20 H4 40 OH 2.7885 28.2698 0.0000 2.7885 14.1349
20 H4 45 S 3.0371 30.8156 0.0000 3.0371 15.4078
20 H4 49 Cl- 3.4784 20.1601 0.0000 1.2553 0.0000
22 HA 22 HA 2.5996 7.5482 0.0000 2.5996 3.7741
22 HA 23 HC 2.6246 7.7224 0.0000 2.6246 3.8612
22 HA 24 HO 1.2998 0.0000 0.0000 1.2998 0.0000
22 HA 26 HP 2.2798 7.7224 0.0000 2.2798 3.8612
22 HA 31 N 2.9248 25.4112 0.0000 2.9248 12.7056
22 HA 32 NA 2.9248 25.4112 0.0000 2.9248 12.7056
22 HA 36 N2 2.9248 25.4112 0.0000 2.9248 12.7056
22 HA 37 N3 2.9703 25.4112 0.0000 2.9703 12.7056
22 HA 38 O 2.7798 28.2430 0.0000 2.7798 14.1215
22 HA 39 O2 2.7798 28.2430 0.0000 2.7798 14.1215
22 HA 40 OH 2.8331 28.2698 0.0000 2.8331 14.1349
22 HA 45 S 3.0816 30.8156 0.0000 3.0816 15.4078
22 HA 49 Cl- 3.5230 20.1601 0.0000 1.2998 0.0000
23 HC 23 HC 2.6495 7.9005 0.0000 2.6495 3.9503
23 HC 24 HO 1.3248 0.0000 0.0000 1.3248 0.0000
23 HC 26 HP 2.3048 7.9005 0.0000 2.3048 3.9503
23 HC 31 N 2.9498 25.9974 0.0000 2.9498 12.9987
23 HC 32 NA 2.9498 25.9974 0.0000 2.9498 12.9987
23 HC 36 N2 2.9498 25.9974 0.0000 2.9498 12.9987
23 HC 37 N3 2.9952 25.9974 0.0000 2.9952 12.9987
23 HC 38 O 2.8047 28.8945 0.0000 2.8047 14.4472
23 HC 39 O2 2.8047 28.8945 0.0000 2.8047 14.4472
23 HC 40 OH 2.8580 28.9220 0.0000 2.8580 14.4610
23 HC 45 S 3.1066 31.5264 0.0000 3.1066 15.7632
23 HC 49 Cl- 3.5479 20.6251 0.0000 1.3248 0.0000
24 HO 24 HO 0.0000 0.0000 0.0000 0.0000 0.0000
24 HO 26 HP 0.9800 0.0000 0.0000 0.9800 0.0000
24 HO 31 N 1.6250 0.0000 0.0000 1.6250 0.0000
24 HO 32 NA 1.6250 0.0000 0.0000 1.6250 0.0000
24 HO 36 N2 1.6250 0.0000 0.0000 1.6250 0.0000
24 HO 37 N3 1.6704 0.0000 0.0000 1.6704 0.0000
24 HO 38 O 1.4800 0.0000 0.0000 1.4800 0.0000
24 HO 39 O2 1.4800 0.0000 0.0000 1.4800 0.0000
24 HO 40 OH 1.5332 0.0000 0.0000 1.5332 0.0000
24 HO 45 S 1.7818 0.0000 0.0000 1.7818 0.0000
24 HO 49 Cl- 2.2231 0.0000 0.0000 0.0000 0.0000
26 HP 26 HP 1.9600 7.9005 0.0000 1.9600 3.9503
26 HP 31 N 2.6050 25.9974 0.0000 2.6050 12.9987
26 HP 32 NA 2.6050 25.9974 0.0000 2.6050 12.9987
26 HP 36 N2 2.6050 25.9974 0.0000 2.6050 12.9987
26 HP 37 N3 2.6504 25.9974 0.0000 2.6504 12.9987
26 HP 38 O 2.4599 28.8945 0.0000 2.4599 14.4472
26 HP 39 O2 2.4599 28.8945 0.0000 2.4599 14.4472
26 HP 40 OH 2.5132 28.9220 0.0000 2.5132 14.4610
26 HP 45 S 2.7618 31.5264 0.0000 2.7618 15.7632
26 HP 49 Cl- 3.2031 20.6251 0.0000 0.9800 0.0000
31 N 31 N 3.2500 85.5468 0.0000 3.2500 42.7734
31 N 32 NA 3.2500 85.5468 0.0000 3.2500 42.7734
31 N 36 N2 3.2500 85.5468 0.0000 3.2500 42.7734
31 N 37 N3 3.2954 85.5468 0.0000 3.2954 42.7734
31 N 38 O 3.1050 95.0800 0.0000 3.1050 47.5400
31 N 39 O2 3.1050 95.0800 0.0000 3.1050 47.5400
31 N 40 OH 3.1582 95.1705 0.0000 3.1582 47.5852
31 N 45 S 3.4068 103.7408 0.0000 3.4068 51.8704
31 N 49 Cl- 3.8481 67.8690 0.0000 1.6250 0.0000
32 NA 32 NA 3.2500 85.5468 0.0000 3.2500 42.7734
32 NA 36 N2 3.2500 85.5468 0.0000 3.2500 42.7734
32 NA 37 N3 3.2954 85.5468 0.0000 3.2954 42.7734
32 NA 38 O 3.1050 95.0800 0.0000 3.1050 47.5400
32 NA 39 O2 3.1050 95.0800 0.0000 3.1050 47.5400
32 NA 40 OH 3.1582 95.1705 0.0000 3.1582 47.5852
32 NA 45 S 3.4068 103.7408 0.0000 3.4068 51.8704
32 NA 49 Cl- 3.8481 67.8690 0.0000 1.6250 0.0000
36 N2 36 N2 3.2500 85.5468 0.0000 3.2500 42.7734
36 N2 37 N3 3.2954 85.5468 0.0000 3.2954 42.7734
36 N2 38 O 3.1050 95.0800 0.0000 3.1050 47.5400
36 N2 39 O2 3.1050 95.0800 0.0000 3.1050 47.5400
36 N2 40 OH 3.1582 95.1705 0.0000 3.1582 47.5852
36 N2 45 S 3.4068 103.7408 0.0000 3.4068 51.8704
36 N2 49 Cl- 3.8481 67.8690 0.0000 1.6250 0.0000
37 N3 37 N3 3.3409 85.5468 0.0000 3.3409 42.7734
37 N3 38 O 3.1504 95.0800 0.0000 3.1504 47.5400
37 N3 39 O2 3.1504 95.0800 0.0000 3.1504 47.5400
37 N3 40 OH 3.2037 95.1705 0.0000 3.2037 47.5852
37 N3 45 S 3.4522 103.7408 0.0000 3.4522 51.8704
37 N3 49 Cl- 3.8936 67.8690 0.0000 1.6704 0.0000
38 O 38 O 2.9599 105.6755 0.0000 2.9599 52.8377
38 O 39 O2 2.9599 105.6755 0.0000 2.9599 52.8377
38 O 40 OH 3.0132 105.7761 0.0000 3.0132 52.8880
38 O 45 S 3.2618 115.3014 0.0000 3.2618 57.6507
38 O 49 Cl- 3.7031 75.4322 0.0000 1.4800 0.0000
39 O2 39 O2 2.9599 105.6755 0.0000 2.9599 52.8377
39 O2 40 OH 3.0132 105.7761 0.0000 3.0132 52.8880
39 O2 45 S 3.2618 115.3014 0.0000 3.2618 57.6507
39 O2 49 Cl- 3.7031 75.4322 0.0000 1.4800 0.0000
40 OH 40 OH 3.0665 105.8768 0.0000 3.0665 52.9384
40 OH 45 S 3.3150 115.4112 0.0000 3.3150 57.7056
40 OH 49 Cl- 3.7564 75.5040 0.0000 1.5332 0.0000
45 S 45 S 3.5636 125.8042 0.0000 3.5636 62.9021
45 S 49 Cl- 4.0049 82.3032 0.0000 1.7818 0.0000
49 Cl- 49 Cl- 4.4463 53.8442 0.0000 0.0000 0.0000
Number of MC cycles: 10
Number of molecules: 3
Temperature [K]: 300.00000
Initial Energies for Box 1
Total molecules in this box 3
Molecules of type 1 : 2
Molecules of type 2 : 1
total vibration 79385.582 [K] 157.75629 [kcal/mol]
regular 79385.582 [K] 157.75629 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 159783.863 [K] 317.52502 [kcal/mol]
regular 159783.863 [K] 317.52502 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 1109808.475 [K] 2205.42899 [kcal/mol]
regular 1095461.576 [K] 2176.91860 [kcal/mol]
improper 14346.900 [K] 28.51039 [kcal/mol]
total nonbond 659224845.350 [K] 1310022.05680 [kcal/mol]
intramolecular 659224845.350 [K] 1310022.05680 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -1053120.532 [K] -2092.77781 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 659520702.7388 [K] 1310609.989294 [kcal/mol]
initial virial pressure in box 1 = 24.29
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1 B: 1 0.6595E+09 0.1000E+07 24.3 2 1
2 B: 1 0.6595E+09 0.1000E+07 24.3 2 1
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.72263430E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.65952080E+09
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.15978386E+06
BA Box: 1 Torsion 0.11098085E+07
BA Box: 1 Intra vdw 0.65922485E+09
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.79385582E+05
BA Box: 1 Coulomb -.10530239E+07
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.20000000E-02
BA Box: 1 Number density [nm-3] Type 2 0.10000000E-02
BA Box: 1 Mol Fraction Type 1 0.66666667E+00
BA Box: 1 Mol Fraction Type 2 0.33333333E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 13.88432
3 B: 1 0.6594E+09 0.1000E+07 24.3 2 1
4 B: 1 0.6594E+09 0.1000E+07 24.3 2 1
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.72263430E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.65947083E+09
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.15980676E+06
BA Box: 1 Torsion 0.11080341E+07
BA Box: 1 Intra vdw 0.65918864E+09
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.79972483E+05
BA Box: 1 Coulomb -.10656262E+07
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.20000000E-02
BA Box: 1 Number density [nm-3] Type 2 0.10000000E-02
BA Box: 1 Mol Fraction Type 1 0.66666667E+00
BA Box: 1 Mol Fraction Type 2 0.33333333E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 13.87578
5 B: 1 0.6594E+09 0.1000E+07 24.3 2 1
6 B: 1 0.6594E+09 0.1000E+07 24.3 2 1
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.72263430E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.65944623E+09
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.15981821E+06
BA Box: 1 Torsion 0.11071470E+07
BA Box: 1 Intra vdw 0.65917054E+09
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.80265933E+05
BA Box: 1 Coulomb -.10715440E+07
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.20000000E-02
BA Box: 1 Number density [nm-3] Type 2 0.10000000E-02
BA Box: 1 Mol Fraction Type 1 0.66666667E+00
BA Box: 1 Mol Fraction Type 2 0.33333333E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 13.87578
7 B: 1 0.6594E+09 0.1000E+07 24.3 2 1
8 B: 1 0.6575E+09 0.1000E+07 24.3 2 1
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.72263430E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.65912661E+09
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.15838951E+06
BA Box: 1 Torsion 0.11083905E+07
BA Box: 1 Intra vdw 0.65885103E+09
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.80335821E+05
BA Box: 1 Coulomb -.10715379E+07
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.20000000E-02
BA Box: 1 Number density [nm-3] Type 2 0.10000000E-02
BA Box: 1 Mol Fraction Type 1 0.66666667E+00
BA Box: 1 Mol Fraction Type 2 0.33333333E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 13.86949
9 B: 1 0.6444E+09 0.1000E+07 24.3 2 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 4. 4. 1.000000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 6. 6. 1.000000
Rotate 12. 9. 0.075000
10 B: 1 0.4417E+09 0.1000E+07 24.3 2 1
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.72263430E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.54304745E+09
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.16193014E+06
BA Box: 1 Torsion 0.11180452E+07
BA Box: 1 Intra vdw 0.54273213E+09
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.10343262E+06
BA Box: 1 Coulomb -.10680903E+07
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.20000000E-02
BA Box: 1 Number density [nm-3] Type 2 0.10000000E-02
BA Box: 1 Mol Fraction Type 1 0.66666667E+00
BA Box: 1 Mol Fraction Type 2 0.33333333E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 13.88011
+++++ 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 REGROWTH Moves *
Molecule type: 2 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
2 1 1 1 100.00 100.00
9 1 1 0 100.00 0.00
18 1 1 1 100.00 100.00
37 1 1 0 100.00 0.00
* Configurational-Bias BACKBONE REGROWTH Moves *
Molecule type: 2 Box: 1
Backbone Atoms Attempts Regrown Accepted %Regrown %Accep.
2 3 20 21 1 1 1 100.00 100.00
438 437 436 421 1 1 1 100.00 100.00
528 529 530 550 1 1 1 100.00 100.00
559 558 557 552 1 1 0 100.00 0.00
totals: 4 4 3 100.00 75.00
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 4. Accepted: 4. Accepted: 100.000 %
Molecule: 2 Box: 1 Attempts: 6. Accepted: 6. Accepted: 100.000 %
* Rotation Moves *
Molecule: 2 Box: 1 Attempts: 12. Accepted: 9. Accepted: 75.000 %
Final Energies for Box 1
Total molecules in this box 3
Molecules of type 1 : 2
Molecules of type 2 : 1
total vibration 104160.547 [K] 206.98949 [kcal/mol]
regular 104160.547 [K] 206.98949 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 162766.408 [K] 323.45199 [kcal/mol]
regular 162766.408 [K] 323.45199 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 1119811.641 [K] 2225.30743 [kcal/mol]
regular 1103983.831 [K] 2193.85416 [kcal/mol]
improper 15827.810 [K] 31.45327 [kcal/mol]
total nonbond 441353070.979 [K] 877063.81502 [kcal/mol]
intramolecular 441353070.979 [K] 877063.81502 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -1067197.307 [K] -2120.75140 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 441672612.2682 [K] 877698.812536 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.10000E+04
Volume^2 nm^6 0.10000E+07
Molecule Number 1 2.000
Molecule Number 2 1.000
Molar Volume ml/mol 0.20073E+06
Specific Density g/ml 0.00722634
Number Density nm-3 1 0.00200
Number Density nm-3 2 0.00100
Mole Fraction 1 0.6666667
Mole Fraction 2 0.3333333
Radius of Gyration A 1 0.0000000
Radius of Gyration A 2 13.8771000
Ideal Pressure kPa 0.12430E+02
Ideal p_i <N/V>kT kPa 1 0.82864E+01
Ideal p_i <N/V>kT kPa 2 0.41432E+01
Total Classical K 0.6361E+09
Inter vdw K 0.0000E+00
Angle K 0.1599E+06
Torsion K 0.1110E+07
Intra vdw K 0.6358E+09
External Field K 0.0000E+00
Vibration K 0.8468E+05
Coulomb K -0.1066E+07
Tail vdw K 0.0000E+00
Solvation K 0.0000E+00
G: Sum{<u_i><N_i>} kJ/mol 0.0000E+00
U kJ/mol 0.5289E+07
C_v: T^2<H^2>-<H>^2 J/K mol 0.3899E+12
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.72263E-02 0.00000E+00
Total Classical K 1 0.63612E+09 0.46538E+08
Inter vdw K 1 0.00000E+00 0.00000E+00
Angle K 1 0.15995E+06 0.11333E+04
Torsion K 1 0.11103E+07 0.39737E+04
Intra vdw K 1 0.63583E+09 0.46551E+08
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.84678E+05 0.93831E+04
Coulomb K 1 -0.10660E+07 0.68453E+04
Tail vdw K 1 0.00000E+00 0.00000E+00
Solvation K 1 0.00000E+00 0.00000E+00
Number Density nm-3 1 1 0.20000E-02 0.00000E+00
Number Density nm-3 2 1 0.10000E-02 0.00000E+00
Mole Fraction 1 1 0.6666667 0.0000000
Mole Fraction 2 1 0.3333333 0.0000000
Molarity M 1 1 0.33223E-02 0.00000E+00
Molarity M 2 1 0.16611E-02 0.00000E+00
Radius of Gyration A 1 1 0.00000 0.00000
Radius of Gyration A 2 1 13.87710 0.00495
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 0.65952080E+09 0.72263430E-02 0.00000000E+00 0.66666667 0.33333333
2 0.65947083E+09 0.72263430E-02 0.00000000E+00 0.66666667 0.33333333
3 0.65944623E+09 0.72263430E-02 0.00000000E+00 0.66666667 0.33333333
4 0.65912661E+09 0.72263430E-02 0.00000000E+00 0.66666667 0.33333333
5 0.54304745E+09 0.72263430E-02 0.00000000E+00 0.66666667 0.33333333
Please see towhee_citations for a list of suggested citations for this simulation
