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/Charmm27_Polyalanine/
inputformat: Towhee
ensemble: nvt
temperature: 298.150
nmolty: 1
nmolectyp: 1
numboxes: 1
stepstyle: cycles
nstep: 0
printfreq: 1
blocksize: 2500
moviefreq: 100
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 100000
pressurefreq: 2000
trmaxdispfreq: 10
volmaxdispfreq: 5000
potentialstyle: internal
ffnumber: 2
ff_filename:
/towheebase/ForceFields/towhee_ff_mgmstereo
/towheebase/ForceFields/towhee_ff_Charmm27
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
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
opening forcefield file: 2
Lorentz-Berthelot Mixing rules
Arithmetic mean of sigma terms
Geometric mean of epsilon term
max_bond_length: 3.00000
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
helix cbmc
helix_moltyp: 1
helix_radius: 3.00000
helix_angle: 70.0000
helix_keytype: pdbname
helix_keyname: CA
helix_conlen: 3.30000
helix_phase: 0.00000
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
pm1boxcbswap: 0.00000
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: 0.00000
pmpivmt: 1.00000
pmconrot: 0.00000
pmcrmt: 1.00000
pmcrback: 0.00000
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 Frischknecht 2006
Coupled to pre-nonbond formulation from
M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: explicit
cbmc_nb_one_generation : uniform
nch_nb_one : 10
nch_nb : 10
nch_pre_nb : 10
cbmc_dihedral_generation: ideal + autofit gaussian
Use a linear combination of the ideal distribution plus
automatically fit individual gaussian distrubtions to generate torsions
and correct this in the rosenbluth weights
dihedral_sdev_multiplier: 1.00000
dihedral_ideal_fraction: 0.2000
nch_tor : 10
nch_tor_connect : 10
cbmc_bend_generation: ideal + autofit gaussian
Use a linear combination of the ideal distributions
and individually defined gaussian distribution in configurational-bias
and correct this in the rosenbluth weights
Bend style A mean and standard deviation fit to cos(theta) exp(-beta U_bend)
Bend style B has multiple regions
Bend style B means and standard deviations fit exp(-beta U_bend)
bend_a_sdev_multiplier: 1.00000
bend_b_sdev_multiplier: 0.25000
bend_a_ideal_fraction: 0.05000
bend_b_ideal_fraction: 0.25000
nch_bend_a : 1
nch_bend_b : 1
cbmc_bond_generation: autofit gaussian
Use gaussian distribution to generate vibrations in config-bias
and correct this in the rosenbluth weights
mean and standard deviations from a gaussian to r^2 exp(-beta U_bond)
bond_sdev_multiplier: 1.00000
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: 20
nmaxcbmc: 2
Building the protein input file
using the Charmm27 forcefield
for a single zwitterionic polypeptide
or for multiple disulfide bonded zwitterionic polypeptides
peptide: 1 name:a0 stereochem:l bondpartner: 0 terminus:N
peptide: 2 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 3 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 4 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 5 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 6 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 7 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 8 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 9 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 10 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 11 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 12 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 13 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 14 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 15 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 16 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 17 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 18 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 19 name:a0 stereochem:l bondpartner: 0 terminus:-
peptide: 20 name:a0 stereochem:l bondpartner: 0 terminus:C
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
L-alanine
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
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: 1.5220 Constant: 100643.3
Type: 3 Style: Standard Harmonic Length: 1.5380 Constant: 111965.7
Type: 7 Style: Standard Harmonic Length: 1.1110 Constant: 162035.7
Type: 9 Style: Standard Harmonic Length: 1.2600 Constant: 264188.7
Type: 34 Style: Standard Harmonic Length: 1.4900 Constant: 125804.1
Type: 57 Style: Standard Harmonic Length: 1.0800 Constant: 166061.5
Type: 70 Style: Standard Harmonic Length: 1.3450 Constant: 186190.1
Type: 71 Style: Standard Harmonic Length: 1.4300 Constant: 161029.3
Type: 72 Style: Standard Harmonic Length: 0.9970 Constant: 221415.3
Type: 78 Style: Standard Harmonic Length: 1.4800 Constant: 100643.3
Type: 79 Style: Standard Harmonic Length: 1.0400 Constant: 202796.3
Type: 94 Style: Standard Harmonic Length: 1.2300 Constant: 311994.3
Angle Types
Type: 1 Style: Standard Harmonic Angle: 108.000 Constant: 26167.3
Type: 12 Style: Charmm Angle: 110.100 Constant: 16822.5
UB Length: 2.1790 Constant: 11337.5
Type: 23 Style: Charmm Angle: 108.400 Constant: 17864.2
UB Length: 1.8020 Constant: 2717.4
Type: 26 Style: Standard Harmonic Angle: 110.000 Constant: 34067.8
Type: 28 Style: Charmm Angle: 118.000 Constant: 20128.7
UB Length: 2.3880 Constant: 25160.8
Type: 29 Style: Charmm Angle: 124.000 Constant: 50321.7
UB Length: 2.2250 Constant: 35225.2
Type: 100 Style: Standard Harmonic Angle: 120.000 Constant: 25160.8
Type: 114 Style: Standard Harmonic Angle: 123.000 Constant: 17109.4
Type: 115 Style: Standard Harmonic Angle: 117.000 Constant: 17612.6
Type: 132 Style: Standard Harmonic Angle: 109.500 Constant: 25160.8
Type: 138 Style: Standard Harmonic Angle: 111.000 Constant: 17612.6
Type: 145 Style: Charmm Angle: 109.500 Constant: 15096.5
UB Length: 2.0740 Constant: 10064.3
Type: 146 Style: Standard Harmonic Angle: 109.500 Constant: 22141.5
Type: 159 Style: Standard Harmonic Angle: 108.000 Constant: 24154.4
Type: 162 Style: Standard Harmonic Angle: 107.500 Constant: 25915.7
Type: 163 Style: Standard Harmonic Angle: 116.500 Constant: 40257.3
Type: 164 Style: Standard Harmonic Angle: 107.000 Constant: 25160.8
Type: 165 Style: Standard Harmonic Angle: 113.500 Constant: 35225.2
Type: 172 Style: Standard Harmonic Angle: 110.000 Constant: 21990.6
Type: 192 Style: Standard Harmonic Angle: 121.000 Constant: 40257.3
Type: 195 Style: Standard Harmonic Angle: 122.500 Constant: 40257.3
Torsion Types
Type: 1 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 100.6 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 2 Style: Amber/Charmm/Gromos Cosine Series n: 0
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 5 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 50.3 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 11 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 25.2 m:6.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 43 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 805.1 m:1.0 d: 0.0000000
Index 2 k: 1258.0 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 44 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 905.8 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 47 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 (1.000) 1-4 coulomb
Type: 69 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 100.6 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 73 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 301.9 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 76 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 704.5 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
Type: 1 Style: MGM Stereochemistry Enforcer
Type: 4 Style: Harmonic Angle:0.0000 k 48308.8
Type: 7 Style: Harmonic Angle:0.0000 k 10064.3
Type: 21 Style: Harmonic Angle:0.0000 k 60386.0
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 1439.3860 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
INITCONF: building template for molecule type: 1
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
2 C 2 C 3.5636 55.3538 0.0000 3.5636 55.3538
2 C 4 CC 3.5636 44.1571 0.0000 3.5636 44.1571
2 C 46 CT1 3.8086 23.6030 0.0000 3.4745 16.6898
2 C 48 CT3 3.6170 47.2059 0.0000 3.4745 16.6898
2 C 58 H 1.9818 35.7956 0.0000 1.9818 35.7956
2 C 59 HA 2.9578 24.7550 0.0000 2.9578 24.7550
2 C 63 HB 2.9578 24.7550 0.0000 2.9578 24.7550
2 C 64 HC 1.9818 35.7956 0.0000 1.9818 35.7956
2 C 96 NH1 3.4300 74.6391 0.0000 3.1627 74.6391
2 C 98 NH3 3.4300 74.6391 0.0000 3.4300 74.6391
2 C 121 O 3.2963 57.8152 0.0000 3.0291 57.8152
2 C 125 OC 3.2963 57.8152 0.0000 3.2963 57.8152
4 CC 4 CC 3.5636 35.2252 0.0000 3.5636 35.2252
4 CC 46 CT1 3.8086 18.8286 0.0000 3.4745 13.3139
4 CC 48 CT3 3.6170 37.6573 0.0000 3.4745 13.3139
4 CC 58 H 1.9818 28.5550 0.0000 1.9818 28.5550
4 CC 59 HA 2.9578 19.7476 0.0000 2.9578 19.7476
4 CC 63 HB 2.9578 19.7476 0.0000 2.9578 19.7476
4 CC 64 HC 1.9818 28.5550 0.0000 1.9818 28.5550
4 CC 96 NH1 3.4300 59.5414 0.0000 3.1627 59.5414
4 CC 98 NH3 3.4300 59.5414 0.0000 3.4300 59.5414
4 CC 121 O 3.2963 46.1206 0.0000 3.0291 46.1206
4 CC 125 OC 3.2963 46.1206 0.0000 3.2963 46.1206
46 CT1 46 CT1 4.0536 10.0643 0.0000 3.3854 5.0322
46 CT1 48 CT3 3.8620 20.1287 0.0000 3.3854 5.0322
46 CT1 58 H 2.2268 15.2633 0.0000 1.8927 10.7928
46 CT1 59 HA 3.2028 10.5556 0.0000 2.8687 7.4639
46 CT1 63 HB 3.2028 10.5556 0.0000 2.8687 7.4639
46 CT1 64 HC 2.2268 15.2633 0.0000 1.8927 10.7928
46 CT1 96 NH1 3.6750 31.8262 0.0000 3.0736 22.5045
46 CT1 98 NH3 3.6750 31.8262 0.0000 3.3409 22.5045
46 CT1 121 O 3.5413 24.6525 0.0000 2.9400 17.4319
46 CT1 125 OC 3.5413 24.6525 0.0000 3.2072 17.4319
48 CT3 48 CT3 3.6705 40.2573 0.0000 3.3854 5.0322
48 CT3 58 H 2.0353 30.5266 0.0000 1.8927 10.7928
48 CT3 59 HA 3.0112 21.1111 0.0000 2.8687 7.4639
48 CT3 63 HB 3.0112 21.1111 0.0000 2.8687 7.4639
48 CT3 64 HC 2.0353 30.5266 0.0000 1.8927 10.7928
48 CT3 96 NH1 3.4834 63.6524 0.0000 3.0736 22.5045
48 CT3 98 NH3 3.4834 63.6524 0.0000 3.3409 22.5045
48 CT3 121 O 3.3498 49.3050 0.0000 2.9400 17.4319
48 CT3 125 OC 3.3498 49.3050 0.0000 3.2072 17.4319
58 H 58 H 0.4000 23.1480 0.0000 0.4000 23.1480
58 H 59 HA 1.3760 16.0083 0.0000 1.3760 16.0083
58 H 63 HB 1.3760 16.0083 0.0000 1.3760 16.0083
58 H 64 HC 0.4000 23.1480 0.0000 0.4000 23.1480
58 H 96 NH1 1.8482 48.2668 0.0000 1.5809 48.2668
58 H 98 NH3 1.8482 48.2668 0.0000 1.8482 48.2668
58 H 121 O 1.7145 37.3873 0.0000 1.4473 37.3873
58 H 125 OC 1.7145 37.3873 0.0000 1.7145 37.3873
59 HA 59 HA 2.3520 11.0708 0.0000 2.3520 11.0708
59 HA 63 HB 2.3520 11.0708 0.0000 2.3520 11.0708
59 HA 64 HC 1.3760 16.0083 0.0000 1.3760 16.0083
59 HA 96 NH1 2.8241 33.3796 0.0000 2.5569 33.3796
59 HA 98 NH3 2.8241 33.3796 0.0000 2.8241 33.3796
59 HA 121 O 2.6905 25.8557 0.0000 2.4232 25.8557
59 HA 125 OC 2.6905 25.8557 0.0000 2.6905 25.8557
63 HB 63 HB 2.3520 11.0708 0.0000 2.3520 11.0708
63 HB 64 HC 1.3760 16.0083 0.0000 1.3760 16.0083
63 HB 96 NH1 2.8241 33.3796 0.0000 2.5569 33.3796
63 HB 98 NH3 2.8241 33.3796 0.0000 2.8241 33.3796
63 HB 121 O 2.6905 25.8557 0.0000 2.4232 25.8557
63 HB 125 OC 2.6905 25.8557 0.0000 2.6905 25.8557
64 HC 64 HC 0.4000 23.1480 0.0000 0.4000 23.1480
64 HC 96 NH1 1.8482 48.2668 0.0000 1.5809 48.2668
64 HC 98 NH3 1.8482 48.2668 0.0000 1.8482 48.2668
64 HC 121 O 1.7145 37.3873 0.0000 1.4473 37.3873
64 HC 125 OC 1.7145 37.3873 0.0000 1.7145 37.3873
96 NH1 96 NH1 3.2963 100.6433 0.0000 2.7618 100.6433
96 NH1 98 NH3 3.2963 100.6433 0.0000 3.0291 100.6433
96 NH1 121 O 3.1627 77.9580 0.0000 2.6282 77.9580
96 NH1 125 OC 3.1627 77.9580 0.0000 2.8954 77.9580
98 NH3 98 NH3 3.2963 100.6433 0.0000 3.2963 100.6433
98 NH3 121 O 3.1627 77.9580 0.0000 2.8954 77.9580
98 NH3 125 OC 3.1627 77.9580 0.0000 3.1627 77.9580
121 O 121 O 3.0291 60.3860 0.0000 2.4945 60.3860
121 O 125 OC 3.0291 60.3860 0.0000 2.7618 60.3860
125 OC 125 OC 3.0291 60.3860 0.0000 3.0291 60.3860
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 96494.620 [K] 191.75564 [kcal/mol]
regular 96494.620 [K] 191.75564 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 194661.525 [K] 386.83447 [kcal/mol]
regular 194661.525 [K] 386.83447 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 1201818.682 [K] 2388.27313 [kcal/mol]
regular 1151359.900 [K] 2288.00063 [kcal/mol]
improper 50458.782 [K] 100.27249 [kcal/mol]
total nonbond 15699783.149 [K] 31198.85781 [kcal/mol]
intramolecular 15699783.149 [K] 31198.85781 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -711368.136 [K] -1413.64203 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 16481389.8392 [K] 32752.079004 [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 96494.620 [K] 191.75564 [kcal/mol]
regular 96494.620 [K] 191.75564 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 194661.525 [K] 386.83447 [kcal/mol]
regular 194661.525 [K] 386.83447 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 1201818.682 [K] 2388.27313 [kcal/mol]
regular 1151359.900 [K] 2288.00063 [kcal/mol]
improper 50458.782 [K] 100.27249 [kcal/mol]
total nonbond 15699783.149 [K] 31198.85781 [kcal/mol]
intramolecular 15699783.149 [K] 31198.85781 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -711368.136 [K] -1413.64203 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 16481389.8392 [K] 32752.079004 [kcal/mol]
Please see towhee_citations for a list of suggested citations for this simulation
