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: npt
temperature: 373.000
pressure: 223.400
nmolty: 5
nmolectyp: 216 0 0 0 0
numboxes: 1
stepstyle: cycles
nstep: 2
printfreq: 5000
blocksize: 1
moviefreq: 100000
backupfreq: 5000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10000
pressurefreq: 20
trmaxdispfreq: 1000
volmaxdispfreq: 1000
chempotperstep: 0 25 25 25 25
potentialstyle: internal
ffnumber: 3
ff_filename:
/towheebase/ForceFields/towhee_ff_Coon1987
/towheebase/ForceFields/towhee_ff_TraPPE-EH
/towheebase/ForceFields/towhee_ff_TraPPE-UA
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
lshift: F
ltailc: T
rmin: 1.00000
rcut: 12.0000
rcutin: 12.0000
electrostatic_form: coulomb
coulombstyle: ewald_fixed_kmax
kalp: 5.60000
kmax: 5
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: F
initboxtype: dimensions
initstyle Box: 1
full cbmc full cbmc full cbmc full cbmc full cbmc
Box: 1 initlattice: simple cubic simple cubic simple cubic simple cubic simple cubic
Box: 1 initmol: 216 0 0 0 0
Box: 1 inix,iniy,iniz: 6 6 6
Box idim hmatrix: 1 1 30.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 30.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 30.00000
pmvol: 0.100000E-01
pmvlpr: 1.00000
rmvol: 0.100000
tavol: 0.500000
pmcell: 0.00000
pmcellpr: 1.00000
rmcell: 1.00000
tacell: 0.500000
pm1boxcbswap: 0.00000
pm1cbswmt: 0.500000 1.00000 0.00000 0.00000 0.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 0.500000 1.00000 1.00000 1.00000 1.00000
moltyp: 1 pmavb1ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 2 pmavb1ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 3 pmavb1ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 4 pmavb1ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 5 pmavb1ct: 0.500000 1.000000 1.000000 1.000000 1.000000
avb1rad: 8.00000
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 0.500000 1.00000 1.00000 1.00000 1.00000
moltyp: 1 pmavb2ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 2 pmavb2ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 3 pmavb2ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 4 pmavb2ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 5 pmavb2ct: 0.500000 1.000000 1.000000 1.000000 1.000000
avb2rad: 8.00000
pmavb3: 0.00000
pmavb3mt: 0.500000 1.00000 1.00000 1.00000 1.00000
moltyp: 1 pmavb3ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 2 pmavb3ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 3 pmavb3ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 4 pmavb3ct: 0.500000 1.000000 1.000000 1.000000 1.000000
moltyp: 5 pmavb3ct: 0.500000 1.000000 1.000000 1.000000 1.000000
avb3rad: 8.00000
pmcb: 0.330000
pmcbmt: 1.00000 0.00000 0.00000 1.00000 1.00000
pmall: 0.00000 0.00000 0.00000 0.00000 0.00000
pmback: 0.00000
pmbkmt: 1.00000 0.00000 0.00000 0.00000 0.00000
pmpivot: 0.00000
pmpivmt: 1.00000 0.00000 0.00000 0.00000 0.00000
pmconrot: 0.00000
pmcrmt: 1.00000 0.00000 0.00000 0.00000 0.00000
pmcrback: 0.00000
pmcrbmt: 1.00000 0.00000 0.00000 0.00000 0.00000
pmplane: 0.00000
pmplanebox: 1.00000
planewidth: 3.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 3.00000
pmtraat: 0.00000
pmtamt: 1.00000 0.00000 0.00000 0.00000 0.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.670000
pmtcmt: 1.00000 0.00000 0.00000 0.00000 0.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 1.00000 0.00000 0.00000 0.00000 0.00000
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 uniform uniform uniform uniform
nch_nb_one : 10 1 1 1 1
nch_nb : 10 1 1 1 1
cbmc_dihedral_generation: ideal
Use true distributions to generate torsions in config-bias
nch_tor : 360 1 1 1 1
nch_tor_connect : 360 1 1 1 1
cbmc_bend_generation: ideal
Use ideal distributions to generate angles in configurational-bias
nch_bend_a : 1000 1 1 1 1
nch_bend_b : 1000 1 1 1 1
cbmc_bond_generation: r^2 with bounds
Use a bounded r^2 distribution to generate vibrations in config-bias
vibrang: 0.85000 1.15000
nch_vib : 1 1 1 1 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: basic connectivity map
nunit: 4
nmaxcbmc: 4
lpdbnames: F
using the TraPPE-UA force field
charge_assignment: bond increment
Building the input file for molecule type: 1
unit: 1 name:CH3*(sp3)
unit: 2 name:CH2**(sp3)
unit: 3 name:Och(sp3)
unit: 4 name:Ho
Charges assigned for Molecule Type: 1
Unit: 1 nbname: CH3*(sp3) Charge: 0.00000
Unit: 2 nbname: CH2**(sp3) Charge: 0.26500
Unit: 3 nbname: Och(sp3) Charge: -0.70000
Unit: 4 nbname: Ho Charge: 0.43500
Total charge for Molecule Type: 1 is: 0.00000
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the TraPPE-UA force field
charge_assignment: bond increment
Building the input file for molecule type: 2
unit: 1 name:CH4
Charges assigned for Molecule Type: 2
Unit: 1 nbname: CH4 Charge: 0.00000
Total charge for Molecule Type: 2 is: 0.00000
input_style: basic connectivity map
nunit: 2
nmaxcbmc: 2
lpdbnames: F
using the Coon1987 force field
charge_assignment: none
Building the input file for molecule type: 3
unit: 1 name:O
unit: 2 name:O
input_style: basic connectivity map
nunit: 3
nmaxcbmc: 3
lpdbnames: F
using the TraPPE-EH force field
charge_assignment: bond increment
Building the input file for molecule type: 4
unit: 1 name:N_n2
unit: 2 name:COM_n2
unit: 3 name:N_n2
Charges assigned for Molecule Type: 4
Unit: 1 nbname: N_n2 Charge: -0.48200
Unit: 2 nbname: COM_n2 Charge: 0.96400
Unit: 3 nbname: N_n2 Charge: -0.48200
Total charge for Molecule Type: 4 is: 0.00000
input_style: basic connectivity map
nunit: 3
nmaxcbmc: 3
lpdbnames: F
using the TraPPE-EH force field
charge_assignment: bond increment
Building the input file for molecule type: 5
unit: 1 name:O_co2
unit: 2 name:C_co2
unit: 3 name:O_co2
Charges assigned for Molecule Type: 5
Unit: 1 nbname: O_co2 Charge: -0.35000
Unit: 2 nbname: C_co2 Charge: 0.70000
Unit: 3 nbname: O_co2 Charge: -0.35000
Total charge for Molecule Type: 5 is: 0.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
for molecule type 2
for molecule type 3
for molecule type 4
for molecule type 5
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Determining cyclic subunits for molecule type 3
Determining cyclic subunits for molecule type 4
Determining cyclic subunits for molecule type 5
Default total charge on molecule 1 is 0.00000
Default total charge on molecule 2 is 0.00000
Default total charge on molecule 3 is 0.00000
Default total charge on molecule 4 is 0.00000
Default total charge on molecule 5 is 0.00000
Total charge in the simulation system: 0.00000
Bond Types
Type: 2 Style: Fixed Length: 1.0166
Type: 3 Style: Fixed Length: 1.1600
Type: 4 Style: Fixed Length: 0.5500
Type: 5 Style: Fixed Length: 1.5400
Type: 8 Style: Fixed Length: 1.4300
Type: 9 Style: Fixed Length: 0.9450
Angle Types
Type: 1 Style: Fixed Angle Angle: 180.000
Type: 7 Style: Standard Harmonic Angle: 109.470 Constant: 25200.0
Type: 8 Style: Standard Harmonic Angle: 108.500 Constant: 27700.0
Torsion Types
Type: 6 Style: Old UA OPLS Cosine Series
k0: 0.0 k1: 209.8 k2: -29.2 k3: 187.9
with 1-4 vdw and scaled (0.500) 1-4 coulomb
Improper Torsion Types
No Improper Types
Isobaric-isothermal 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
with an Ewald sum
including the real-space terms up to half the shortest box length
Molecular mass for molecule type 1 is 46.0684 g/mol
Molecular mass for molecule type 2 is 16.0426 g/mol
Molecular mass for molecule type 3 is 31.9980 g/mol
Molecular mass for molecule type 4 is 28.0140 g/mol
Molecular mass for molecule type 5 is 44.0090 g/mol
Reading in initial conformation from towhee_inital
Initial version: 4
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
new maximum displacements read from towhee_initial
box: 1
molecule type: 1
Max displacement for Atom translate: 0.500000
Max displacement for COM translate: 0.482185
Max displacement for rotation: 0.190877
molecule type: 2
Max displacement for Atom translate: 0.500000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 3
Max displacement for Atom translate: 0.500000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 4
Max displacement for Atom translate: 0.500000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 5
Max displacement for Atom translate: 0.500000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
Max disp. for 3D Volume: 0.4677E+03
Max disp. for unit cell perturbation
Box 1 idim 1 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
Box 1 idim 2 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
Box 1 idim 3 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
new box dimensions read from towhee_initial
Box 1 hmatrix(1,x): 28.68608 0.00000 0.00000
Box 1 hmatrix(2,x): 0.00000 28.68608 0.00000
Box 1 hmatrix(3,x): 0.00000 0.00000 28.68608
Box: 1 Initial calp: 0.19522
Box: 1 Initial kmax: 5
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
with tail corrections
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 O 2 O 3.0900 44.6000 0.0000 0.0000 0.0000
2 O 3 C_co2 2.9450 34.7016 0.0000 0.0000 0.0000
2 O 4 O_co2 3.0700 59.3582 0.0000 0.0000 0.0000
2 O 5 N_n2 3.2000 40.0699 0.0000 0.0000 0.0000
2 O 6 COM_n2 1.5450 0.0000 0.0000 0.0000 0.0000
2 O 8 CH4 3.4100 81.2453 0.0000 0.0000 0.0000
2 O 9 CH3*(sp3) 3.4200 66.1120 0.0000 0.0000 0.0000
2 O 10 CH2**(sp3) 3.5200 45.2946 0.0000 0.0000 0.0000
2 O 26 Ho 1.5450 0.0000 0.0000 0.0000 0.0000
2 O 29 Och(sp3) 3.0550 64.4034 0.0000 0.0000 0.0000
3 C_co2 3 C_co2 2.8000 27.0000 0.0000 0.0000 0.0000
3 C_co2 4 O_co2 2.9250 46.1844 0.0000 0.0000 0.0000
3 C_co2 5 N_n2 3.0550 31.1769 0.0000 0.0000 0.0000
3 C_co2 6 COM_n2 1.4000 0.0000 0.0000 0.0000 0.0000
3 C_co2 8 CH4 3.2650 63.2139 0.0000 0.0000 0.0000
3 C_co2 9 CH3*(sp3) 3.2750 51.4393 0.0000 0.0000 0.0000
3 C_co2 10 CH2**(sp3) 3.3750 35.2420 0.0000 0.0000 0.0000
3 C_co2 26 Ho 1.4000 0.0000 0.0000 0.0000 0.0000
3 C_co2 29 Och(sp3) 2.9100 50.1099 0.0000 0.0000 0.0000
4 O_co2 4 O_co2 3.0500 79.0000 0.0000 0.0000 0.0000
4 O_co2 5 N_n2 3.1800 53.3292 0.0000 0.0000 0.0000
4 O_co2 6 COM_n2 1.5250 0.0000 0.0000 0.0000 0.0000
4 O_co2 8 CH4 3.3900 108.1296 0.0000 0.0000 0.0000
4 O_co2 9 CH3*(sp3) 3.4000 87.9886 0.0000 0.0000 0.0000
4 O_co2 10 CH2**(sp3) 3.5000 60.2827 0.0000 0.0000 0.0000
4 O_co2 26 Ho 1.5250 0.0000 0.0000 0.0000 0.0000
4 O_co2 29 Och(sp3) 3.0350 85.7146 0.0000 0.0000 0.0000
5 N_n2 5 N_n2 3.3100 36.0000 0.0000 0.0000 0.0000
5 N_n2 6 COM_n2 1.6550 0.0000 0.0000 0.0000 0.0000
5 N_n2 8 CH4 3.5200 72.9932 0.0000 0.0000 0.0000
5 N_n2 9 CH3*(sp3) 3.5300 59.3970 0.0000 0.0000 0.0000
5 N_n2 10 CH2**(sp3) 3.6300 40.6940 0.0000 0.0000 0.0000
5 N_n2 26 Ho 1.6550 0.0000 0.0000 0.0000 0.0000
5 N_n2 29 Och(sp3) 3.1650 57.8619 0.0000 0.0000 0.0000
6 COM_n2 6 COM_n2 0.0000 0.0000 0.0000 0.0000 0.0000
6 COM_n2 8 CH4 1.8650 0.0000 0.0000 0.0000 0.0000
6 COM_n2 9 CH3*(sp3) 1.8750 0.0000 0.0000 0.0000 0.0000
6 COM_n2 10 CH2**(sp3) 1.9750 0.0000 0.0000 0.0000 0.0000
6 COM_n2 26 Ho 0.0000 0.0000 0.0000 0.0000 0.0000
6 COM_n2 29 Och(sp3) 1.5100 0.0000 0.0000 0.0000 0.0000
8 CH4 8 CH4 3.7300 148.0000 0.0000 0.0000 0.0000
8 CH4 9 CH3*(sp3) 3.7400 120.4326 0.0000 0.0000 0.0000
8 CH4 10 CH2**(sp3) 3.8400 82.5106 0.0000 0.0000 0.0000
8 CH4 26 Ho 1.8650 0.0000 0.0000 0.0000 0.0000
8 CH4 29 Och(sp3) 3.3750 117.3201 0.0000 0.0000 0.0000
9 CH3*(sp3) 9 CH3*(sp3) 3.7500 98.0000 0.0000 0.0000 0.0000
9 CH3*(sp3) 10 CH2**(sp3) 3.8500 67.1416 0.0000 0.0000 0.0000
9 CH3*(sp3) 26 Ho 1.8750 0.0000 0.0000 0.0000 0.0000
9 CH3*(sp3) 29 Och(sp3) 3.3850 95.4673 0.0000 0.0000 0.0000
10 CH2**(sp3) 10 CH2**(sp3) 3.9500 46.0000 0.0000 0.0000 0.0000
10 CH2**(sp3) 26 Ho 1.9750 0.0000 0.0000 0.0000 0.0000
10 CH2**(sp3) 29 Och(sp3) 3.4850 65.4064 0.0000 0.0000 0.0000
26 Ho 26 Ho 0.0000 0.0000 0.0000 0.0000 0.0000
26 Ho 29 Och(sp3) 1.5100 0.0000 0.0000 0.0000 0.0000
29 Och(sp3) 29 Och(sp3) 3.0200 93.0000 0.0000 0.0000 0.0000
Number of MC cycles: 2
Number of molecules: 216
Temperature [K]: 373.00000
External pressure [kPa]: 223.40000
Initial Energies for Box 1
Total molecules in this box 216
Molecules of type 1 : 216
Molecules of type 2 : 0
Molecules of type 3 : 0
Molecules of type 4 : 0
Molecules of type 5 : 0
total vibration 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 74849.426 [K] 148.74196 [kcal/mol]
regular 74849.426 [K] 148.74196 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 54046.555 [K] 107.40217 [kcal/mol]
regular 54046.555 [K] 107.40217 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond -249830.878 [K] -496.46788 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -235684.787 [K] -468.35654 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -14146.090 [K] -28.11133 [kcal/mol]
total coulombic -651919.316 [K] -1295.50439 [kcal/mol]
real space -635176.315 [K] -1262.23244 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. -635176.315 [K] -1262.23244 [kcal/mol]
self -2979301.649 [K] -5920.51544 [kcal/mol]
correction 2956458.739 [K] 5875.12165 [kcal/mol]
recip sum 6099.909 [K] 12.12184 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -772854.2126 [K] -1535.828136 [kcal/mol]
initial virial pressure in box 1 = -28984.18
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.23503441E+05
BA Box: 1 V^2 [A^6] 0.55241457E+09
BA Box: 1 Specific density [g/ml] 0.70304584E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.77756944E+06
BA Box: 1 Inter vdw -.24916762E+06
BA Box: 1 Angle 0.74673071E+05
BA Box: 1 Torsion 0.54034423E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb -.65710931E+06
BA Box: 1 Tail vdw -.14207608E+05
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 -.29014055E+04
BA Box: 1 u (Gibbs Total) [K] Type 3 -.44540815E+04
BA Box: 1 u (Gibbs Total) [K] Type 4 0.54973994E+04
BA Box: 1 u (Gibbs Total) [K] Type 5 -.74523399E+04
BA Box: 1 Number density [nm-3] Type 1 0.91901904E+01
BA Box: 1 Number density [nm-3] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 3 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 4 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 5 0.00000000E+00
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Mol Fraction Type 2 0.00000000E+00
BA Box: 1 Mol Fraction Type 3 0.00000000E+00
BA Box: 1 Mol Fraction Type 4 0.00000000E+00
BA Box: 1 Mol Fraction Type 5 0.00000000E+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 1.10147
BA Box: 1 Radius of Gyration Type: 2 0.00000
BA Box: 1 Radius of Gyration Type: 3 0.00000
BA Box: 1 Radius of Gyration Type: 4 0.00000
BA Box: 1 Radius of Gyration Type: 5 0.00000
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.23382261E+05
BA Box: 1 V^2 [A^6] 0.54673012E+09
BA Box: 1 Specific density [g/ml] 0.70668583E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.77751542E+06
BA Box: 1 Inter vdw -.24588876E+06
BA Box: 1 Angle 0.75667335E+05
BA Box: 1 Torsion 0.54803153E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb -.66209715E+06
BA Box: 1 Tail vdw -.14281167E+05
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 -.48086556E+04
BA Box: 1 u (Gibbs Total) [K] Type 3 -.14516746E+04
BA Box: 1 u (Gibbs Total) [K] Type 4 0.38523095E+04
BA Box: 1 u (Gibbs Total) [K] Type 5 -.46125400E+04
BA Box: 1 Number density [nm-3] Type 1 0.92377723E+01
BA Box: 1 Number density [nm-3] Type 2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 3 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 4 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 5 0.00000000E+00
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Mol Fraction Type 2 0.00000000E+00
BA Box: 1 Mol Fraction Type 3 0.00000000E+00
BA Box: 1 Mol Fraction Type 4 0.00000000E+00
BA Box: 1 Mol Fraction Type 5 0.00000000E+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 1.10129
BA Box: 1 Radius of Gyration Type: 2 0.00000
BA Box: 1 Radius of Gyration Type: 3 0.00000
BA Box: 1 Radius of Gyration Type: 4 0.00000
BA Box: 1 Radius of Gyration Type: 5 0.00000
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 28.59536 0.00000 0.00000
hmatrix(2,x) 0.00000 28.59536 0.00000
hmatrix(3,x) 0.00000 0.00000 28.59536
* 3D Volume Change Moves *
Box 1 Tries: 4 Acp. Ratio: 0.500 Max Disp.: 0.468E+03
* Configurational-Bias REGROWTH Moves *
Molecule type: 1 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
1 39 39 25 100.00 64.10
2 37 37 9 100.00 24.32
3 64 64 4 100.00 6.25
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 143. Accepted: 75. Accepted: 52.448 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 145. Accepted: 68. Accepted: 46.897 %
Final Energies for Box 1
Total molecules in this box 216
Molecules of type 1 : 216
Molecules of type 2 : 0
Molecules of type 3 : 0
Molecules of type 4 : 0
Molecules of type 5 : 0
total vibration 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 75622.612 [K] 150.27845 [kcal/mol]
regular 75622.612 [K] 150.27845 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 55297.178 [K] 109.88743 [kcal/mol]
regular 55297.178 [K] 109.88743 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond -244397.251 [K] -485.67009 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -230116.084 [K] -457.29033 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -14281.167 [K] -28.37976 [kcal/mol]
total coulombic -663742.868 [K] -1319.00034 [kcal/mol]
real space -646999.153 [K] -1285.72697 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. -646999.153 [K] -1285.72697 [kcal/mol]
self -2988754.458 [K] -5939.30021 [kcal/mol]
correction 2965814.914 [K] 5893.71438 [kcal/mol]
recip sum 6195.830 [K] 12.31245 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -777220.3284 [K] -1544.504550 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.23443E+02
Volume^2 nm^6 0.54957E+03
Molecule Number 1 216.000
Molecule Number 2 0.000
Molecule Number 3 0.000
Molecule Number 4 0.000
Molecule Number 5 0.000
Molar Volume ml/mol 0.65358E+02
Specific Density g/ml 0.70486584
Number Density nm-3 1 9.21398
Number Density nm-3 2 0.00000
Number Density nm-3 3 0.00000
Number Density nm-3 4 0.00000
Number Density nm-3 5 0.00000
Mole Fraction 1 1.0000000
Mole Fraction 2 0.0000000
Mole Fraction 3 0.0000000
Mole Fraction 4 0.0000000
Mole Fraction 5 0.0000000
Radius of Gyration A 1 1.1013812
Radius of Gyration A 2 0.0000000
Radius of Gyration A 3 0.0000000
Radius of Gyration A 4 0.0000000
Radius of Gyration A 5 0.0000000
Ideal Pressure kPa 0.47465E+05
Ideal p_i <N/V>kT kPa 1 0.47465E+05
Ideal p_i <N/V>kT kPa 2 0.00000E+00
Ideal p_i <N/V>kT kPa 3 0.00000E+00
Ideal p_i <N/V>kT kPa 4 0.00000E+00
Ideal p_i <N/V>kT kPa 5 0.00000E+00
-<dU/dV> kPa -.57581E+05
Thermodynamic Pressure kPa -.10116E+05
Thermo p_i <x_1><p_t> kPa 1 -.10116E+05
Thermo p_i <x_1><p_t> kPa 2 -.00000E+00
Thermo p_i <x_1><p_t> kPa 3 -.00000E+00
Thermo p_i <x_1><p_t> kPa 4 -.00000E+00
Thermo p_i <x_1><p_t> kPa 5 -.00000E+00
Total Classical K -0.7775E+06
Inter vdw K -0.2475E+06
Angle K 0.7517E+05
Torsion K 0.5442E+05
Intra vdw K 0.0000E+00
External Field K 0.0000E+00
Vibration K 0.0000E+00
Coulomb K -0.6596E+06
Tail vdw K -0.1424E+05
Solvation K 0.0000E+00
u (Density) K 2 0.000
u (NVT Insertion) K 2 865.692
u (NpT Insertion) K 2 866.657
u (Den. + NVT Insert) K 2 865.692
u (Den. + NpT Insert) K 2 866.657
u (Gibbs Total) K 2 -4552.349
u (Density) K 3 0.000
u (NVT Insertion) K 3 1608.677
u (NpT Insertion) K 3 1609.642
u (Den. + NVT Insert) K 3 1608.677
u (Den. + NpT Insert) K 3 1609.642
u (Gibbs Total) K 3 -4195.657
u (Density) K 4 0.000
u (NVT Insertion) K 4 9836.286
u (NpT Insertion) K 4 9837.252
u (Den. + NVT Insert) K 4 9836.286
u (Den. + NpT Insert) K 4 9837.252
u (Gibbs Total) K 4 4106.349
u (Density) K 5 0.000
u (NVT Insertion) K 5 -1211.322
u (NpT Insertion) K 5 -1210.357
u (Den. + NVT Insert) K 5 -1211.322
u (Den. + NpT Insert) K 5 -1210.357
u (Gibbs Total) K 5 -7193.980
G: Sum{<u_i><N_i>} kJ/mol 0.0000E+00
U kJ/mol -0.6464E+04
u (Isolation) K 2 -0.000
u (Residual) K 2 866.657
u (Isolation) K 3 -0.000
u (Residual) K 3 1609.642
u (Isolation) K 4 -0.000
u (Residual) K 4 9837.252
u (Isolation) K 5 -0.000
u (Residual) K 5 -1210.357
Henry Law (Residual) MPa 2 0.48452E+03
Henry Law (Residual) MPa 3 0.35514E+04
Henry Law (Residual) MPa 4 0.13491E+14
Henry Law (Residual) MPa 5 0.18492E+01
Block Averages ( 2 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.70487E+00 0.18200E-02
Thermodynamic Pressure kPa 1 0.63223E+04 0.32999E+05
Total Classical K 1 -0.77754E+06 0.27013E+02
Inter vdw K 1 -0.24753E+06 0.16394E+04
Angle K 1 0.75170E+05 0.49713E+03
Torsion K 1 0.54419E+05 0.38437E+03
Intra vdw K 1 0.00000E+00 0.00000E+00
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.00000E+00 0.00000E+00
Coulomb K 1 -0.65960E+06 0.24939E+04
Tail vdw K 1 -0.14244E+05 0.36780E+02
Solvation K 1 0.00000E+00 0.00000E+00
u (Gibbs Total) K 2 1 -3855.031 953.625
u (Gibbs Total) K 3 1 -2952.878 1501.203
u (Gibbs Total) K 4 1 4674.854 822.545
u (Gibbs Total) K 5 1 -6032.440 1419.900
u (NpT Insertion) K 2 1 1563.974 954.589
u (NpT Insertion) K 3 1 2852.420 1500.239
u (NpT Insertion) K 4 1 10405.756 823.509
u (NpT Insertion) K 5 1 -48.818 1418.936
u (NVT Insertion) K 2 1 1563.010 953.625
u (NVT Insertion) K 3 1 2851.456 1501.203
u (NVT Insertion) K 4 1 10404.792 822.545
u (NVT Insertion) K 5 1 -49.782 1419.900
Number Density nm-3 1 1 0.92140E+01 0.23791E-01
Number Density nm-3 2 1 0.00000E+00 0.00000E+00
Number Density nm-3 3 1 0.00000E+00 0.00000E+00
Number Density nm-3 4 1 0.00000E+00 0.00000E+00
Number Density nm-3 5 1 0.00000E+00 0.00000E+00
Henry Coeff (Residual) MPa 2 1 0.20377E+05 0.20133E+05
Henry Coeff (Residual) MPa 3 1 0.27822E+07 0.27805E+07
Henry Coeff (Residual) MPa 4 1 0.28437E+15 0.27754E+15
Henry Coeff (Residual) MPa 5 1 0.93716E+03 0.93624E+03
Mole Fraction 1 1 1.0000000 0.0000000
Mole Fraction 2 1 0.0000000 0.0000000
Mole Fraction 3 1 0.0000000 0.0000000
Mole Fraction 4 1 0.0000000 0.0000000
Mole Fraction 5 1 0.0000000 0.0000000
Molarity M 1 1 0.15306E+02 0.39520E-01
Molarity M 2 1 0.00000E+00 0.00000E+00
Molarity M 3 1 0.00000E+00 0.00000E+00
Molarity M 4 1 0.00000E+00 0.00000E+00
Molarity M 5 1 0.00000E+00 0.00000E+00
Radius of Gyration A 1 1 1.10138 0.00009
Radius of Gyration A 2 1 0.00000 0.00000
Radius of Gyration A 3 1 0.00000 0.00000
Radius of Gyration A 4 1 0.00000 0.00000
Radius of Gyration A 5 1 0.00000 0.00000
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 -.77756944E+06 0.70304584E+00 0.00000000E+00 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 -.77751542E+06 0.70668583E+00 0.00000000E+00 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Please see towhee_citations for a list of suggested citations for this simulation
