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
ensemble: nvt
temperature: 298.150
nmolty: 1
nmolectyp: 1
numboxes: 1
stepstyle: cycles
nstep: 0
printfreq: 1
blocksize: 2
moviefreq: 100
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 1
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: T
initboxtype: dimensions
initstyle Box: 1
coords
Box: 1 initlattice: none
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
pmcb: 0.100000
pmcbmt: 1.00000
pmall: 0.00000
pmback: 0.200000
pmbkmt: 1.00000
pmpivot: 0.300000
pmpivmt: 1.00000
pmtraat: 0.210000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.700000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
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: 76
nmaxcbmc: 76
Building the protein input file
using the Charmm19E 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:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 3 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 4 name:f0 stereochem:l bondpartner: 0 terminus:-
peptide: 5 name:v0 stereochem:l bondpartner: 0 terminus:-
peptide: 6 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 7 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 8 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 9 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 10 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 11 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 12 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 13 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 14 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 15 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 16 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 17 name:v0 stereochem:l bondpartner: 0 terminus:-
peptide: 18 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 19 name:p0 stereochem:l bondpartner: 0 terminus:-
peptide: 20 name:s0 stereochem:l bondpartner: 0 terminus:-
peptide: 21 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 22 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 23 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 24 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 25 name:n0 stereochem:l bondpartner: 0 terminus:-
peptide: 26 name:v0 stereochem:l bondpartner: 0 terminus:-
peptide: 27 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 28 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 29 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 30 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 31 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 32 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 33 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 34 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 35 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 36 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 37 name:p0 stereochem:l bondpartner: 0 terminus:-
peptide: 38 name:p0 stereochem:l bondpartner: 0 terminus:-
peptide: 39 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 40 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 41 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 42 name:r+ stereochem:l bondpartner: 0 terminus:-
peptide: 43 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 44 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 45 name:f0 stereochem:l bondpartner: 0 terminus:-
peptide: 46 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 47 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 48 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 49 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 50 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 51 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 52 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 53 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 54 name:r+ stereochem:l bondpartner: 0 terminus:-
peptide: 55 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 56 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 57 name:s0 stereochem:l bondpartner: 0 terminus:-
peptide: 58 name:d- stereochem:l bondpartner: 0 terminus:-
peptide: 59 name:y0 stereochem:l bondpartner: 0 terminus:-
peptide: 60 name:n0 stereochem:l bondpartner: 0 terminus:-
peptide: 61 name:i0 stereochem:l bondpartner: 0 terminus:-
peptide: 62 name:q0 stereochem:l bondpartner: 0 terminus:-
peptide: 63 name:k+ stereochem:l bondpartner: 0 terminus:-
peptide: 64 name:e- stereochem:l bondpartner: 0 terminus:-
peptide: 65 name:s0 stereochem:l bondpartner: 0 terminus:-
peptide: 66 name:t0 stereochem:l bondpartner: 0 terminus:-
peptide: 67 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 68 name:hd stereochem:l bondpartner: 0 terminus:-
peptide: 69 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 70 name:v0 stereochem:l bondpartner: 0 terminus:-
peptide: 71 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 72 name:r+ stereochem:l bondpartner: 0 terminus:-
peptide: 73 name:l0 stereochem:l bondpartner: 0 terminus:-
peptide: 74 name:r+ stereochem:l bondpartner: 0 terminus:-
peptide: 75 name:g0 stereochem:r bondpartner: 0 terminus:-
peptide: 76 name:g0 stereochem:r bondpartner: 0 terminus:C
methionine
glutamine
isoleucine
phenylalanine
valine
lysine protonated
threonine
leucine
threonine
glycine
lysine protonated
threonine
isoleucine
threonine
leucine
glutamic acid deprotonated
valine
glutamic acid deprotonated
proline
serine
aspartic acid deprotonated
threonine
isoleucine
glutamic acid deprotonated
asparagine
valine
lysine protonated
alanine
lysine protonated
isoleucine
glutamine
aspartic acid deprotonated
lysine protonated
glutamic acid deprotonated
glycine
isoleucine
proline
proline
aspartic acid deprotonated
glutamine
glutamine
arginine protonated
leucine
isoleucine
phenylalanine
alanine
glycine
lysine protonated
glutamine
leucine
glutamic acid deprotonated
aspartic acid deprotonated
glycine
arginine protonated
threonine
leucine
serine
aspartic acid deprotonated
tyrosine
asparagine
isoleucine
glutamine
lysine protonated
glutamic acid deprotonated
serine
threonine
leucine
histidine neutral only Nd protonated
leucine
valine
leucine
arginine protonated
leucine
arginine protonated
glycine
glycine
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: 2 Style: Standard Harmonic Length: 1.3800 Constant: 226447.5
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: 11 Style: Standard Harmonic Length: 1.4200 Constant: 201286.6
Type: 12 Style: Standard Harmonic Length: 1.5400 Constant: 113223.7
Type: 14 Style: Standard Harmonic Length: 1.8100 Constant: 226447.5
Type: 16 Style: Standard Harmonic Length: 1.7700 Constant: 226447.5
Type: 19 Style: Standard Harmonic Length: 1.3050 Constant: 226447.5
Type: 25 Style: Standard Harmonic Length: 0.9600 Constant: 226447.5
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: 7 Style: Standard Harmonic Angle: 119.000 Constant: 32709.1
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: 12 Style: Standard Harmonic Angle: 113.000 Constant: 35225.2
Type: 13 Style: Standard Harmonic Angle: 111.600 Constant: 35225.2
Type: 16 Style: Standard Harmonic Angle: 119.000 Constant: 45289.5
Type: 18 Style: Standard Harmonic Angle: 106.500 Constant: 45289.5
Type: 19 Style: Standard Harmonic Angle: 120.000 Constant: 40257.3
Type: 20 Style: Standard Harmonic Angle: 120.000 Constant: 38999.3
Type: 21 Style: Standard Harmonic Angle: 108.000 Constant: 30193.0
Type: 22 Style: Standard Harmonic Angle: 120.000 Constant: 15096.5
Type: 23 Style: Standard Harmonic Angle: 120.000 Constant: 17612.6
Type: 25 Style: Standard Harmonic Angle: 109.500 Constant: 25160.8
Type: 26 Style: Standard Harmonic Angle: 117.500 Constant: 10064.3
Type: 27 Style: Standard Harmonic Angle: 121.500 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: 34 Style: Standard Harmonic Angle: 104.500 Constant: 25160.8
Type: 35 Style: Standard Harmonic Angle: 117.000 Constant: 22644.7
Type: 36 Style: Standard Harmonic Angle: 113.000 Constant: 22644.7
Type: 37 Style: Standard Harmonic Angle: 112.500 Constant: 25160.8
Type: 38 Style: Standard Harmonic Angle: 110.000 Constant: 30193.0
Type: 40 Style: Standard Harmonic Angle: 109.500 Constant: 17612.6
Type: 41 Style: Standard Harmonic Angle: 121.500 Constant: 35225.2
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: 46 Style: Standard Harmonic Angle: 104.000 Constant: 32709.1
Type: 47 Style: Standard Harmonic Angle: 110.000 Constant: 32709.1
Type: 48 Style: Standard Harmonic Angle: 110.000 Constant: 22644.7
Type: 49 Style: Standard Harmonic Angle: 105.000 Constant: 32709.1
Type: 50 Style: Standard Harmonic Angle: 111.000 Constant: 32709.1
Type: 52 Style: Standard Harmonic Angle: 110.500 Constant: 32709.1
Type: 54 Style: Standard Harmonic Angle: 99.500 Constant: 25160.8
Type: 56 Style: Standard Harmonic Angle: 111.000 Constant: 25160.8
Type: 57 Style: Standard Harmonic Angle: 108.500 Constant: 32709.1
Type: 58 Style: Standard Harmonic Angle: 110.500 Constant: 30193.0
Type: 59 Style: Standard Harmonic Angle: 120.500 Constant: 32709.1
Type: 61 Style: Standard Harmonic Angle: 120.500 Constant: 45289.5
Type: 62 Style: Standard Harmonic Angle: 125.000 Constant: 20128.7
Type: 63 Style: Standard Harmonic Angle: 120.000 Constant: 20128.7
Type: 64 Style: Standard Harmonic Angle: 109.500 Constant: 20128.7
Type: 66 Style: Standard Harmonic Angle: 121.000 Constant: 42773.4
Type: 67 Style: Standard Harmonic Angle: 120.000 Constant: 35225.2
Type: 69 Style: Standard Harmonic Angle: 121.000 Constant: 32709.1
Type: 70 Style: Standard Harmonic Angle: 109.000 Constant: 35225.2
Type: 71 Style: Standard Harmonic Angle: 122.500 Constant: 42773.4
Torsion Types
Type: 1 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 5032.2 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (0.400) 1-4 coulomb
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: 6 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 905.8 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
Type: 11 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 251.6 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Type: 12 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 603.9 m:2.0 d: 0.0000000
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Type: 17 Style: Harmonic Angle:0.0000 k 12580.4
with 1-4 vdw and scaled (0.400) 1-4 coulomb
Improper Torsion Types
Type: 2 Style: Harmonic Angle:0.0000 k 45289.5
Type: 3 Style: Harmonic Angle:0.0000 k 75482.5
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 8075.9930 g/mol
Calling initconf
Selected random number generator DX-1597-2-7 and single integer seed 1302002
Testing random number generator using the single integer seed
0.812479 0.687663 0.080298 0.200888 0.516914
10 million RNG sum (approximately 5 million): 4999978.2264809748
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
Finished initconf
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 6 CR1E 3.7418 60.3860 0.0000 3.3854 50.3217
1 C 7 NH1 3.2963 85.1136 0.0000 3.1181 77.6977
1 C 8 NR 3.2963 85.1136 0.0000 3.1181 77.6977
1 C 9 NH2 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 12 N 3.2963 85.1136 0.0000 3.1181 77.6977
1 C 13 OH1 3.2963 69.5314 0.0000 3.1181 63.4731
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 16 S 3.5547 36.1476 0.0000 3.3765 32.9981
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 6 CR1E 3.7997 74.1831 0.0000 3.3854 50.3217
2 CR 7 NH1 3.3542 104.5604 0.0000 3.1181 77.6977
2 CR 8 NR 3.3542 104.5604 0.0000 3.1181 77.6977
2 CR 9 NH2 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 12 N 3.3542 104.5604 0.0000 3.1181 77.6977
2 CR 13 OH1 3.3542 85.4180 0.0000 3.1181 63.4731
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 16 S 3.6126 44.4067 0.0000 3.3765 32.9981
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 6 CR1E 3.9779 38.4294 0.0000 3.3854 50.3217
3 CH1E 7 NH1 3.5324 54.1659 0.0000 3.1181 77.6977
3 CH1E 8 NR 3.5324 54.1659 0.0000 3.1181 77.6977
3 CH1E 9 NH2 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 12 N 3.5324 54.1659 0.0000 3.1181 77.6977
3 CH1E 13 OH1 3.5324 44.2495 0.0000 3.1181 63.4731
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 16 S 3.7908 23.0042 0.0000 3.3765 32.9981
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 6 CR1E 3.8620 58.9086 0.0000 3.3854 50.3217
4 CH2E 7 NH1 3.4166 83.0312 0.0000 3.1181 77.6977
4 CH2E 8 NR 3.4166 83.0312 0.0000 3.1181 77.6977
4 CH2E 9 NH2 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 12 N 3.4166 83.0312 0.0000 3.1181 77.6977
4 CH2E 13 OH1 3.4166 67.8302 0.0000 3.1181 63.4731
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 16 S 3.6750 35.2632 0.0000 3.3765 32.9981
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 6 CR1E 3.7997 74.1831 0.0000 3.3854 50.3217
5 CH3E 7 NH1 3.3542 104.5604 0.0000 3.1181 77.6977
5 CH3E 8 NR 3.3542 104.5604 0.0000 3.1181 77.6977
5 CH3E 9 NH2 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 12 N 3.3542 104.5604 0.0000 3.1181 77.6977
5 CH3E 13 OH1 3.3542 85.4180 0.0000 3.1181 63.4731
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 16 S 3.6126 44.4067 0.0000 3.3765 32.9981
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
6 CR1E 6 CR1E 3.7418 60.3860 0.0000 3.3854 50.3217
6 CR1E 7 NH1 3.2963 85.1136 0.0000 3.1181 77.6977
6 CR1E 8 NR 3.2963 85.1136 0.0000 3.1181 77.6977
6 CR1E 9 NH2 3.2963 85.1136 0.0000 3.1181 77.6977
6 CR1E 10 NH3 3.2963 85.1136 0.0000 3.1181 77.6977
6 CR1E 11 NC2 3.2963 85.1136 0.0000 3.1181 77.6977
6 CR1E 12 N 3.2963 85.1136 0.0000 3.1181 77.6977
6 CR1E 13 OH1 3.2963 69.5314 0.0000 3.1181 63.4731
6 CR1E 14 O 3.2963 69.5314 0.0000 3.1181 63.4731
6 CR1E 15 OC 3.2963 140.2052 0.0000 3.1181 127.9893
6 CR1E 16 S 3.5547 36.1476 0.0000 3.3765 32.9981
6 CR1E 20 H 2.5836 38.9010 0.0000 2.4054 35.5116
6 CR1E 21 HC 2.4054 38.9010 0.0000 2.2272 35.5116
7 NH1 7 NH1 2.8509 119.9668 0.0000 2.8509 119.9668
7 NH1 8 NR 2.8509 119.9668 0.0000 2.8509 119.9668
7 NH1 9 NH2 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 12 N 2.8509 119.9668 0.0000 2.8509 119.9668
7 NH1 13 OH1 2.8509 98.0039 0.0000 2.8509 98.0039
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 16 S 3.1092 50.9498 0.0000 3.1092 50.9498
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
8 NR 8 NR 2.8509 119.9668 0.0000 2.8509 119.9668
8 NR 9 NH2 2.8509 119.9668 0.0000 2.8509 119.9668
8 NR 10 NH3 2.8509 119.9668 0.0000 2.8509 119.9668
8 NR 11 NC2 2.8509 119.9668 0.0000 2.8509 119.9668
8 NR 12 N 2.8509 119.9668 0.0000 2.8509 119.9668
8 NR 13 OH1 2.8509 98.0039 0.0000 2.8509 98.0039
8 NR 14 O 2.8509 98.0039 0.0000 2.8509 98.0039
8 NR 15 OC 2.8509 197.6181 0.0000 2.8509 197.6181
8 NR 16 S 3.1092 50.9498 0.0000 3.1092 50.9498
8 NR 20 H 2.1382 54.8306 0.0000 2.1382 54.8306
8 NR 21 HC 1.9600 54.8306 0.0000 1.9600 54.8306
9 NH2 9 NH2 2.8509 119.9668 0.0000 2.8509 119.9668
9 NH2 10 NH3 2.8509 119.9668 0.0000 2.8509 119.9668
9 NH2 11 NC2 2.8509 119.9668 0.0000 2.8509 119.9668
9 NH2 12 N 2.8509 119.9668 0.0000 2.8509 119.9668
9 NH2 13 OH1 2.8509 98.0039 0.0000 2.8509 98.0039
9 NH2 14 O 2.8509 98.0039 0.0000 2.8509 98.0039
9 NH2 15 OC 2.8509 197.6181 0.0000 2.8509 197.6181
9 NH2 16 S 3.1092 50.9498 0.0000 3.1092 50.9498
9 NH2 20 H 2.1382 54.8306 0.0000 2.1382 54.8306
9 NH2 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 12 N 2.8509 119.9668 0.0000 2.8509 119.9668
10 NH3 13 OH1 2.8509 98.0039 0.0000 2.8509 98.0039
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 16 S 3.1092 50.9498 0.0000 3.1092 50.9498
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 12 N 2.8509 119.9668 0.0000 2.8509 119.9668
11 NC2 13 OH1 2.8509 98.0039 0.0000 2.8509 98.0039
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 16 S 3.1092 50.9498 0.0000 3.1092 50.9498
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
12 N 12 N 2.8509 119.9668 0.0000 2.8509 119.9668
12 N 13 OH1 2.8509 98.0039 0.0000 2.8509 98.0039
12 N 14 O 2.8509 98.0039 0.0000 2.8509 98.0039
12 N 15 OC 2.8509 197.6181 0.0000 2.8509 197.6181
12 N 16 S 3.1092 50.9498 0.0000 3.1092 50.9498
12 N 20 H 2.1382 54.8306 0.0000 2.1382 54.8306
12 N 21 HC 1.9600 54.8306 0.0000 1.9600 54.8306
13 OH1 13 OH1 2.8509 80.0618 0.0000 2.8509 80.0618
13 OH1 14 O 2.8509 80.0618 0.0000 2.8509 80.0618
13 OH1 15 OC 2.8509 161.4391 0.0000 2.8509 161.4391
13 OH1 16 S 3.1092 41.6221 0.0000 3.1092 41.6221
13 OH1 20 H 2.1382 44.7924 0.0000 2.1382 44.7924
13 OH1 21 HC 1.9600 44.7924 0.0000 1.9600 44.7924
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 16 S 3.1092 41.6221 0.0000 3.1092 41.6221
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 16 S 3.1092 83.9282 0.0000 3.1092 83.9282
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
16 S 16 S 3.3676 21.6383 0.0000 3.3676 21.6383
16 S 20 H 2.3965 23.2865 0.0000 2.3965 23.2865
16 S 21 HC 2.2183 23.2865 0.0000 2.2183 23.2865
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: 0
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 64172.071 [K] 127.52376 [kcal/mol]
regular 64172.071 [K] 127.52376 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 85958.398 [K] 170.81789 [kcal/mol]
regular 85958.398 [K] 170.81789 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 394272.876 [K] 783.50531 [kcal/mol]
regular 382261.443 [K] 759.63600 [kcal/mol]
improper 12011.433 [K] 23.86931 [kcal/mol]
total nonbond -277970.677 [K] -552.38773 [kcal/mol]
intramolecular -277970.677 [K] -552.38773 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -782354.989 [K] -1554.70823 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation -389396.435 [K] -773.81476 [kcal/mol]
total classical -905318.7558 [K] -1799.063774 [kcal/mol]
initial virial pressure in box 1 = 4.12
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
+++++ 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
Final Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 64172.071 [K] 127.52376 [kcal/mol]
regular 64172.071 [K] 127.52376 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 85958.398 [K] 170.81789 [kcal/mol]
regular 85958.398 [K] 170.81789 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 394272.876 [K] 783.50531 [kcal/mol]
regular 382261.443 [K] 759.63600 [kcal/mol]
improper 12011.433 [K] 23.86931 [kcal/mol]
total nonbond -277970.677 [K] -552.38773 [kcal/mol]
intramolecular -277970.677 [K] -552.38773 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -782354.989 [K] -1554.70823 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation -389396.435 [K] -773.81476 [kcal/mol]
total classical -905318.7558 [K] -1799.063774 [kcal/mol]
Please see towhee_citations for a list of suggested citations for this simulation
