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/FENE_Hexamer/
inputformat: Towhee
random_number_generator: RANLUX
random_luxlevel: 3
random_allow_restart: T
ensemble: nvt
temperature: 1.64000
nmolty: 1
nmolectyp: 256
numboxes: 2
stepstyle: cycles
nstep: 10
printfreq: 1
blocksize: 2
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10000
pressurefreq: 1
trmaxdispfreq: 200
volmaxdispfreq: 200
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/Examples/Canonical_Ensemble/FENE_Hexamer/towhee_ff_LJBeadsFENE
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
lshift: T
ltailc: F
rmin: 0.00000
rcut: 2.24500
rcutin: 0.00000
electrostatic_form: none
Setting up force field parameters from files
opening forcefield file: 1
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
template
initstyle Box: 2
template
Box: 1 initlattice: simple cubic
Box: 2 initlattice: simple cubic
Box: 1 initmol: 128
Box: 2 initmol: 128
Box: 1 inix,iniy,iniz: 4 4 8
Box: 2 inix,iniy,iniz: 4 4 8
Box idim hmatrix: 1 1 22.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 11.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 11.00000
Box idim hmatrix: 2 1 22.00000 0.00000 0.00000
Box idim hmatrix: 2 2 0.00000 11.00000 0.00000
Box idim hmatrix: 2 3 0.00000 0.00000 11.00000
itest: 1 pairbox: 1 2
pmvol: 0.500000E-02
pmvlpr: 1.00000
rmvol: 0.100000
tavol: 0.450000
pm2boxcbswap: 0.350000
pm2cbswmt: 1.00000
pm2cbswpr: 1.00000
pmcb: 0.00000
pmcbmt: 1.00000
pmall: 0.00000
pmtraat: 0.800000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.450000
pmtracm: 0.900000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.450000
pmrotate: 1.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 0.450000
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
uniform
nch_nb_one : 10
nch_nb : 10
cbmc_dihedral_generation: ideal
Use true distributions to generate torsions in config-bias
nch_tor : 10
nch_tor_connect : 1
cbmc_bend_generation: ideal
Use ideal distributions to generate angles in configurational-bias
nch_bend_a : 10
nch_bend_b : 10
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: 0.02000
nch_vib : 10
two_bond_fixed_endpoint_bias_style: none
three_bond_fixed_endpoint_bias_style: none
input_style: basic connectivity map
nunit: 5
nmaxcbmc: 5
lpdbnames: F
using the LJium force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:lj1.0 charge: 0.00000
unit: 2 name:lj1.0 charge: 0.00000
unit: 3 name:lj1.0 charge: 0.00000
unit: 4 name:lj1.0 charge: 0.00000
unit: 5 name:lj1.0 charge: 0.00000
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: FENE for CG models
Length: 0.9600 Parameters: 1.000 1.000
Angle Types
Type: 1 Style: Nonbonded Interaction
Torsion Types
Type: 1 Style: LJium Nonbonded terms only
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
No Improper Types
Canonical Gibbs ensemble
3-dimensional periodic box
Additional Center-of-Mass cutoff
Dual Cutoff Configurational-bias Monte Carlo
Coupled-decoupled Configurational-bias MC
Molecular mass for molecule type 1 is 3.0110 g/mol
Calling initconf
Selected random number generator RANLUX with luxury level 3 and single integer seed 12345
RANLUX LUXURY LEVEL SET BY RLUXGO : 3 P= 223
RANLUX INITIALIZED BY RLUXGO FROM SEEDS 12345 0 0
Testing random number generator using the single integer seed
0.075406 0.146752 0.623058 0.935186 0.836728
10 million RNG sum (approximately 5 million): 5000081.5455261441
Box idim hinverse: 1 1 0.04545 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.09091 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.09091
Box idim hinverse: 2 1 0.04545 0.00000 0.00000
Box idim hinverse: 2 2 0.00000 0.09091 0.00000
Box idim hinverse: 2 3 0.00000 0.00000 0.09091
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
with a shift to zero at the cut-off
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 lj1.0 1 lj1.0 1.0000 1.0000 -0.0310 1.0000 1.0000
Number of MC cycles: 10
Number of molecules: 256
Temperature [K]: 1.64000
Initial Energies for Box 1
Total molecules in this box 128
Molecules of type 1 : 128
total vibration 10172.825 [K] 20.21560 [kcal/mol]
regular 10172.825 [K] 20.21560 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle -11.721 [K] -0.02329 [kcal/mol]
regular -11.721 [K] -0.02329 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond -477.058 [K] -0.94802 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -477.058 [K] -0.94802 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 9684.0463 [K] 19.244290 [kcal/mol]
Initial Energies for Box 2
Total molecules in this box 128
Molecules of type 1 : 128
total vibration 10172.825 [K] 20.21560 [kcal/mol]
regular 10172.825 [K] 20.21560 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle -11.721 [K] -0.02329 [kcal/mol]
regular -11.721 [K] -0.02329 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond -477.058 [K] -0.94802 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -477.058 [K] -0.94802 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 9684.0463 [K] 19.244290 [kcal/mol]
initial virial pressure in box 1 = -4498.65
initial virial pressure in box 2 = -4498.65
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1 B: 1 0.9635E+04 0.2752E+04 -3761.7 127
B: 2 0.9710E+04 0.2572E+04 -4780.4 129
2 B: 1 0.9490E+04 0.2752E+04 -3319.4 125
B: 2 0.9859E+04 0.2572E+04 -3837.2 131
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.27403168E+04
BA Box: 1 V^2 [A^6] 0.75105304E+07
BA Box: 1 Specific density [g/ml] 0.23102288E+00
BA Box: 1 Virial Pressure [kPa] -.35405365E+04
BA Box: 1 Total Classical 0.96056039E+04
BA Box: 1 Inter vdw -.45061637E+03
BA Box: 1 Angle -.11651202E+02
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.10067871E+05
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.11374788E+03
BA Box: 1 Number density [nm-3] Type 1 0.46204571E+02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.26795568E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.10106681E+04
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.89527209E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.10198257E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.10329848E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.99627776E+03
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 1.41335
BA Box: 2 Volume [A^3] 0.25836832E+04
BA Box: 2 V^2 [A^6] 0.66766131E+07
BA Box: 2 Specific density [g/ml] 0.25048965E+00
BA Box: 2 Virial Pressure [kPa] -.43088106E+04
BA Box: 2 Total Classical 0.97468702E+04
BA Box: 2 Inter vdw -.52931251E+03
BA Box: 2 Angle -.13594508E+02
BA Box: 2 Torsion -.15038129E+01
BA Box: 2 Intra vdw -.13206125E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.10291413E+05
BA Box: 2 Coulomb 0.00000000E+00
BA Box: 2 Tail vdw 0.00000000E+00
BA Box: 2 Solvation 0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type 1 0.10889905E+03
BA Box: 2 Number density [nm-3] Type 1 0.50097924E+02
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] -.38272303E+04
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.17138628E+04
BA Box: 2 Stress Tensor Virial S_zz [kPa] -.10813064E+05
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.16158305E+04
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.11520258E+04
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.12714763E+04
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.40473
3 B: 1 0.9455E+04 0.2880E+04 -2750.2 124
B: 2 0.9885E+04 0.2444E+04 -2916.7 132
4 B: 1 0.9316E+04 0.2880E+04 -2630.0 122
B: 2 0.1002E+05 0.2444E+04 -3078.0 134
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.28570644E+04
BA Box: 1 V^2 [A^6] 0.81651924E+07
BA Box: 1 Specific density [g/ml] 0.21687836E+00
BA Box: 1 Virial Pressure [kPa] -.26901154E+04
BA Box: 1 Total Classical 0.94431823E+04
BA Box: 1 Inter vdw -.41152702E+03
BA Box: 1 Angle -.11502801E+02
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.98662121E+04
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.10991318E+03
BA Box: 1 Number density [nm-3] Type 1 0.43375668E+02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.15467291E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.90526426E+03
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.74288814E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.95581232E+03
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.96184482E+03
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.95570153E+03
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 1.41228
BA Box: 2 Volume [A^3] 0.24669356E+04
BA Box: 2 V^2 [A^6] 0.60881462E+07
BA Box: 2 Specific density [g/ml] 0.26790108E+00
BA Box: 2 Virial Pressure [kPa] -.29973339E+04
BA Box: 2 Total Classical 0.98997577E+04
BA Box: 2 Inter vdw -.60156649E+03
BA Box: 2 Angle -.14617634E+02
BA Box: 2 Torsion -.18980629E+01
BA Box: 2 Intra vdw -.41966314E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.10518260E+05
BA Box: 2 Coulomb 0.00000000E+00
BA Box: 2 Tail vdw 0.00000000E+00
BA Box: 2 Solvation 0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type 1 0.10563075E+03
BA Box: 2 Number density [nm-3] Type 1 0.53580210E+02
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] -.11358345E+04
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.26152406E+04
BA Box: 2 Stress Tensor Virial S_zz [kPa] -.10471408E+05
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.24787705E+04
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.11524325E+04
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.12467085E+04
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.39219
5 B: 1 0.9372E+04 0.2880E+04 -2603.8 123
B: 2 0.9949E+04 0.2444E+04 -2888.4 133
6 B: 1 0.9295E+04 0.2880E+04 -2240.9 122
B: 2 0.1002E+05 0.2444E+04 -2482.3 134
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.28795712E+04
BA Box: 1 V^2 [A^6] 0.82919304E+07
BA Box: 1 Specific density [g/ml] 0.21228478E+00
BA Box: 1 Virial Pressure [kPa] -.24223603E+04
BA Box: 1 Total Classical 0.93237049E+04
BA Box: 1 Inter vdw -.41105302E+03
BA Box: 1 Angle -.12614230E+02
BA Box: 1 Torsion -.33887723E+00
BA Box: 1 Intra vdw -.64774138E-02
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.97477175E+04
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.10730669E+03
BA Box: 1 Number density [nm-3] Type 1 0.42456950E+02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.13177531E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.52667825E+03
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.64760060E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.96262095E+03
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.84334484E+03
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.99809959E+03
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 1.40376
BA Box: 2 Volume [A^3] 0.24444288E+04
BA Box: 2 V^2 [A^6] 0.59752321E+07
BA Box: 2 Specific density [g/ml] 0.27356535E+00
BA Box: 2 Virial Pressure [kPa] -.26853705E+04
BA Box: 2 Total Classical 0.10000505E+05
BA Box: 2 Inter vdw -.63932242E+03
BA Box: 2 Angle -.17138856E+02
BA Box: 2 Torsion 0.72145739E-01
BA Box: 2 Intra vdw -.40694613E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.10657301E+05
BA Box: 2 Coulomb 0.00000000E+00
BA Box: 2 Tail vdw 0.00000000E+00
BA Box: 2 Solvation 0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type 1 0.10941846E+03
BA Box: 2 Number density [nm-3] Type 1 0.54713064E+02
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] -.22461644E+04
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.31803328E+04
BA Box: 2 Stress Tensor Virial S_zz [kPa] -.89902798E+04
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.19754139E+04
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.12874196E+04
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.15092486E+04
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.38060
7 B: 1 0.9414E+04 0.2851E+04 -2505.3 124
B: 2 0.9891E+04 0.2473E+04 -2295.6 132
8 B: 1 0.9494E+04 0.2875E+04 -2256.9 125
B: 2 0.9828E+04 0.2449E+04 -1954.6 131
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.28592386E+04
BA Box: 1 V^2 [A^6] 0.81753953E+07
BA Box: 1 Specific density [g/ml] 0.21660317E+00
BA Box: 1 Virial Pressure [kPa] -.23810944E+04
BA Box: 1 Total Classical 0.94112509E+04
BA Box: 1 Inter vdw -.45417353E+03
BA Box: 1 Angle -.17621022E+02
BA Box: 1 Torsion -.22556126E+01
BA Box: 1 Intra vdw -.31089881E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.98856119E+04
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.10971618E+03
BA Box: 1 Number density [nm-3] Type 1 0.43320629E+02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.15789511E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.29809233E+03
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.58624243E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.11205296E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.96202720E+03
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.94712177E+03
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 1.38886
BA Box: 2 Volume [A^3] 0.24647614E+04
BA Box: 2 V^2 [A^6] 0.60751989E+07
BA Box: 2 Specific density [g/ml] 0.26807200E+00
BA Box: 2 Virial Pressure [kPa] -.21251180E+04
BA Box: 2 Total Classical 0.98993216E+04
BA Box: 2 Inter vdw -.62103999E+03
BA Box: 2 Angle -.18760437E+02
BA Box: 2 Torsion -.29606969E+00
BA Box: 2 Intra vdw -.16166758E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.10539580E+05
BA Box: 2 Coulomb 0.00000000E+00
BA Box: 2 Tail vdw 0.00000000E+00
BA Box: 2 Solvation 0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type 1 0.11065878E+03
BA Box: 2 Number density [nm-3] Type 1 0.53614394E+02
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] -.26146714E+04
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.29036443E+04
BA Box: 2 Stress Tensor Virial S_zz [kPa] -.66643269E+04
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.10133186E+04
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.10031412E+04
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.12626387E+04
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.37671
9 B: 1 0.9473E+04 0.2782E+04 -2151.5 125
B: 2 0.9848E+04 0.2542E+04 -2983.7 131
10 B: 1 0.9574E+04 0.2878E+04 -2198.7 126
B: 2 0.9755E+04 0.2446E+04 -2016.7 130
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.28761832E+04
BA Box: 1 V^2 [A^6] 0.82729481E+07
BA Box: 1 Specific density [g/ml] 0.21734720E+00
BA Box: 1 Virial Pressure [kPa] -.21750966E+04
BA Box: 1 Total Classical 0.94972778E+04
BA Box: 1 Inter vdw -.47688804E+03
BA Box: 1 Angle -.20973550E+02
BA Box: 1 Torsion -.36941853E+01
BA Box: 1 Intra vdw -.42401938E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.99992576E+04
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.10836186E+03
BA Box: 1 Number density [nm-3] Type 1 0.43469435E+02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.15200169E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.12016666E+03
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.51254395E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.11460336E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.95319809E+03
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.98440185E+03
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 1.38005
BA Box: 2 Volume [A^3] 0.24478168E+04
BA Box: 2 V^2 [A^6] 0.59923251E+07
BA Box: 2 Specific density [g/ml] 0.26757291E+00
BA Box: 2 Virial Pressure [kPa] -.25001961E+04
BA Box: 2 Total Classical 0.98228801E+04
BA Box: 2 Inter vdw -.62009996E+03
BA Box: 2 Angle -.18495206E+02
BA Box: 2 Torsion -.12644632E+01
BA Box: 2 Intra vdw -.15567479E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.10462895E+05
BA Box: 2 Coulomb 0.00000000E+00
BA Box: 2 Tail vdw 0.00000000E+00
BA Box: 2 Solvation 0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type 1 0.11272214E+03
BA Box: 2 Number density [nm-3] Type 1 0.53514575E+02
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] -.26754826E+04
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.22535744E+04
BA Box: 2 Stress Tensor Virial S_zz [kPa] -.70786801E+04
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.90060926E+03
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.11128297E+04
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.14076233E+04
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.37134
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 22.58067 0.00000 0.00000
hmatrix(2,x) 0.00000 11.29034 0.00000
hmatrix(3,x) 0.00000 0.00000 11.29034
Box: 2
hmatrix(1,x) 21.38694 0.00000 0.00000
hmatrix(2,x) 0.00000 10.69347 0.00000
hmatrix(3,x) 0.00000 0.00000 10.69347
* 3D Volume Change Moves *
Box 1 and 2 Tries: 18 Accepted: 9 Acp. Ratio: 0.500 Max Disp.: 0.100E+00
* Configurational-Bias SWAP Moves *
Molecule type: 1
From box 2 to box 1 Attempted: 399 Grown: 396 Accepted: 8
From box 1 to box 2 Attempted: 466 Grown: 453 Accepted: 10
* Atom Translation Moves *
Molecule: 1 Box: 1 Attempts: 593. Accepted: 151. Accepted: 25.464 %
Molecule: 1 Box: 2 Attempts: 569. Accepted: 145. Accepted: 25.483 %
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 130. Accepted: 111. Accepted: 85.385 %
Molecule: 1 Box: 2 Attempts: 123. Accepted: 91. Accepted: 73.984 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 123. Accepted: 116. Accepted: 94.309 %
Molecule: 1 Box: 2 Attempts: 139. Accepted: 130. Accepted: 93.525 %
Final Energies for Box 1
Total molecules in this box 126
Molecules of type 1 : 126
total vibration 10083.485 [K] 20.03806 [kcal/mol]
regular 10083.485 [K] 20.03806 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle -22.051 [K] -0.04382 [kcal/mol]
regular -22.051 [K] -0.04382 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion -4.146 [K] -0.00824 [kcal/mol]
regular -4.146 [K] -0.00824 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond -483.246 [K] -0.96031 [kcal/mol]
intramolecular -0.445 [K] -0.00088 [kcal/mol]
2-body nonbond -482.801 [K] -0.95943 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 9574.0425 [K] 19.025689 [kcal/mol]
Final Energies for Box 2
Total molecules in this box 130
Molecules of type 1 : 130
total vibration 10393.026 [K] 20.65319 [kcal/mol]
regular 10393.026 [K] 20.65319 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle -18.435 [K] -0.03663 [kcal/mol]
regular -18.435 [K] -0.03663 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion -1.264 [K] -0.00251 [kcal/mol]
regular -1.264 [K] -0.00251 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond -618.422 [K] -1.22894 [kcal/mol]
intramolecular -0.156 [K] -0.00031 [kcal/mol]
2-body nonbond -618.267 [K] -1.22863 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 9754.9038 [K] 19.385099 [kcal/mol]
Averages Units Type Box 1 Box 2
Volume nm^3 0.28425E+01 0.24815E+01
Volume^2 nm^6 0.80832E+01 0.61615E+01
Molecule Number 1 124.321 131.679
Molar Volume ml/mol 0.13760E+02 0.11340E+02
Specific Density g/ml 0.21882728 0.26552020
Number Density nm-3 1 43.76545 53.10403
Mole Fraction 1 1.0000000 1.0000000
Radius of Gyration A 1 1.3996187 1.3850936
Virial Pressure kPa -.26418E+04 -.29234E+04
Virial S_xx kPa -.17286E+04 -.24999E+04
Virial S_yy kPa 0.57217E+03 0.25333E+04
Virial S_zz kPa -.67691E+04 -.88036E+04
Virial S_xy kPa 0.10410E+04 0.15968E+04
Virial S_xz kPa 0.95068E+03 0.11416E+04
Virial S_yz kPa 0.97632E+03 0.13395E+04
Virial P_tail kPa 0.00000E+00 0.00000E+00
Virial p_i <x_i><p_v> kPa 1 -.26418E+04 -.29234E+04
Ideal Pressure kPa 0.99126E+03 0.12028E+04
Ideal p_i <N/V>kT kPa 1 0.99126E+03 0.12028E+04
-<dU/dV> kPa -.37850E+04 -.39251E+04
Thermodynamic Pressure kPa -.27937E+04 -.27224E+04
Thermo p_i <x_1><p_t> kPa 1 -.27937E+04 -.27224E+04
Total Classical K 0.9456E+04 0.9874E+04
Inter vdw K -0.4409E+03 -0.6023E+03
Angle K -0.1487E+02 -0.1652E+02
Torsion K -0.1258E+01 -0.9781E+00
Intra vdw K -0.1483E+00 -0.2552E+00
External Field K 0.0000E+00 0.0000E+00
Vibration K 0.9913E+04 0.1049E+05
Coulomb K 0.0000E+00 0.0000E+00
Tail vdw K 0.0000E+00 0.0000E+00
Solvation K 0.0000E+00 0.0000E+00
u (Density) K 1 5.009 5.326
u (NVT Insertion) K 1 103.834 102.418
u (NpT Insertion) K 1 103.814 102.431
u (Den. + NVT Insert) K 1 108.843 107.744
u (Den. + NpT Insert) K 1 108.823 107.757
u (Gibbs Total) K 1 108.816 107.774
G: Sum{<u_i><N_i>} kJ/mol 0.1125E+03 0.1180E+03
U kJ/mol 0.7862E+02 0.8209E+02
pV: <p><V> kJ/mol -0.4521E+01 -0.4367E+01
H: <U> + <p><V> kJ/mol 0.7410E+02 0.7772E+02
H: <U + pV> kJ/mol 0.7407E+02 0.7772E+02
S: (<H> - <G>)/T kJ/K mol -0.2340E+02 -0.2455E+02
Z: <p><V>/<N>RT -2.666865 -2.432362
H_vap (Direct) kJ/mol 0.5891E-02
H_vap (vapor p) kJ/mol 0.2609E-02
H_vap (pV/n=RT) kJ/mol 0.2261E-01
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.21883E+00 0.63635E-02
Specific Density g/ml 2 0.26552E+00 0.78363E-02
Virial Pressure kPa 1 -0.26418E+04 0.47833E+03
Virial S_xx kPa 1 -0.17286E+04 0.48417E+03
Virial S_yy kPa 1 0.57217E+03 0.34197E+03
Virial S_zz kPa 1 -0.67691E+04 0.13276E+04
Virial S_xy kPa 1 0.10410E+04 0.79001E+02
Virial S_xz kPa 1 0.95068E+03 0.60917E+02
Virial S_yz kPa 1 0.97632E+03 0.21051E+02
Virial P_tail kPa 1 0.00000E+00 0.00000E+00
Virial Pressure kPa 2 -0.29234E+04 0.74804E+03
Virial S_xx kPa 2 -0.24999E+04 0.86381E+03
Virial S_yy kPa 2 0.25333E+04 0.51230E+03
Virial S_zz kPa 2 -0.88036E+04 0.16974E+04
Virial S_xy kPa 2 0.15968E+04 0.59105E+03
Virial S_xz kPa 2 0.11416E+04 0.91091E+02
Virial S_yz kPa 2 0.13395E+04 0.10257E+03
Virial P_tail kPa 2 0.00000E+00 0.00000E+00
Thermodynamic Pressure kPa 1 -0.28686E+04 0.69011E+03
Thermodynamic Pressure kPa 2 -0.29275E+04 0.10598E+04
Total Classical K 1 0.94562E+04 0.93545E+02
Inter vdw K 1 -0.44085E+03 0.25766E+02
Angle K 1 -0.14873E+02 0.37844E+01
Torsion K 1 -0.12577E+01 0.14792E+01
Intra vdw K 1 -0.14828E+00 0.18252E+00
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.99133E+04 0.11107E+03
Coulomb K 1 0.00000E+00 0.00000E+00
Tail vdw K 1 0.00000E+00 0.00000E+00
Solvation K 1 0.00000E+00 0.00000E+00
Total Classical K 2 0.98739E+04 0.84951E+02
Inter vdw K 2 -0.60227E+03 0.38383E+02
Angle K 2 -0.16521E+02 0.20728E+01
Torsion K 2 -0.97805E+00 0.74470E+00
Intra vdw K 2 -0.25520E+00 0.12953E+00
External Field K 2 0.00000E+00 0.00000E+00
Vibration K 2 0.10494E+05 0.11945E+03
Coulomb K 2 0.00000E+00 0.00000E+00
Tail vdw K 2 0.00000E+00 0.00000E+00
Solvation K 2 0.00000E+00 0.00000E+00
u (Gibbs Total) K 1 1 109.809 2.186
u (Gibbs Total) K 1 2 109.466 2.326
u (NpT Insertion) K 1 1 104.792 2.139
u (NpT Insertion) K 1 2 104.129 2.322
u (NVT Insertion) K 1 1 104.797 2.141
u (NVT Insertion) K 1 2 104.134 2.326
Number Density nm-3 1 1 0.43765E+02 0.12727E+01
Number Density nm-3 1 2 0.53104E+02 0.15673E+01
Mole Fraction 1 1 1.0000000 0.0000000
Mole Fraction 1 2 1.0000000 0.0000000
Molarity M 1 1 0.72700E+02 0.21141E+01
Molarity M 1 2 0.88213E+02 0.26034E+01
Radius of Gyration A 1 1 1.39966 0.01315
Radius of Gyration A 1 2 1.38511 0.01196
H_vap (Direct) kJ/mol 0.5891E-02 0.3744E-02
H_vap (vapor p) kJ/mol 0.2609E-02 0.1363E-02
H_vap (pV/n=RT) kJ/mol 0.2261E-01 0.2583E-02
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 0.96056039E+04 0.23102288E+00 -.35405365E+04 1.00000000
2 0.94431823E+04 0.21687836E+00 -.26901154E+04 1.00000000
3 0.93237049E+04 0.21228478E+00 -.24223603E+04 1.00000000
4 0.94112509E+04 0.21660317E+00 -.23810944E+04 1.00000000
5 0.94972778E+04 0.21734720E+00 -.21750966E+04 1.00000000
Box: 2
Block Energy Density Virial Press. Mol fracs
1 0.97468702E+04 0.25048965E+00 -.43088106E+04 1.00000000
2 0.98997577E+04 0.26790108E+00 -.29973339E+04 1.00000000
3 0.10000505E+05 0.27356535E+00 -.26853705E+04 1.00000000
4 0.98993216E+04 0.26807200E+00 -.21251180E+04 1.00000000
5 0.98228801E+04 0.26757291E+00 -.25001961E+04 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
