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/Grand_Canonical_Ensemble/Walt2001_Nanotube/
inputformat: Towhee
ensemble: uvt
temperature: 256.000
nmolty: 2
nmolectyp: 1 200
chempot: 0.00000 737.579
numboxes: 1
stepstyle: moves
nstep: 100
printfreq: 10
blocksize: 20
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 100000
louthist: T
hist_label: 1
hist_suffix: d
hist_nequil: 10
histcalcfreq: 5
histdumpfreq: 10
pressurefreq: 20
trmaxdispfreq: 1000
volmaxdispfreq: 1000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Walt2001
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Explicit
lshift: F
ltailc: T
rmin: 1.00000
rcut: 9.50000
rcutin: 5.00000
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
Explicit declaration of Cross Terms
Please check the forcefield file carefully
default max_bond_length: 3.00
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
nanotube full cbmc
Box: 1 initlattice: simple cubic simple cubic
Box: 1 initmol: 1 0
Box: 1 inix,iniy,iniz: 5 5 5
Box idim hmatrix: 1 1 25.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 25.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 25.00000
pmuvtcbswap: 0.250000
pmuvtcbmt: 0.00000 1.00000
pm1boxcbswap: 0.00000
pm1cbswmt: 0.00000 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 1.00000 1.00000
moltyp: 1 pmavb1ct: 1.000000 1.000000
moltyp: 2 pmavb1ct: 1.000000 1.000000
avb1rad: 5.00000
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 1.00000 1.00000
moltyp: 1 pmavb2ct: 1.000000 1.000000
moltyp: 2 pmavb2ct: 1.000000 1.000000
avb2rad: 5.00000
pmavb3: 0.00000
pmavb3mt: 1.00000 1.00000
moltyp: 1 pmavb3ct: 1.000000 1.000000
moltyp: 2 pmavb3ct: 1.000000 1.000000
avb3rad: 5.00000
pmcb: 0.500000
pmcbmt: 0.00000 1.00000
pmall: 0.00000 0.00000
pmback: 0.00000
pmbkmt: 0.00000 1.00000
pmpivot: 0.00000
pmpivmt: 0.00000 1.00000
pmconrot: 0.00000
pmcrmt: 0.00000 1.00000
pmcrback: 0.00000
pmcrbmt: 0.00000 1.00000
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
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.750000
pmtcmt: 0.100000 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 0.100000 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: default ideal
input_style: nanotube builder
Building the nanotube input file for molecule type: 1
forcefield: Walt2001
atomname: C
qqatom: 0.00000
nanotube_n: 16
nanotube_m: 0
nanotube_ncells: 5
nanotube_bondlength: 1.41800
nanotube unit cell length: 4.25400
nanotube radius: 6.25427
nanotube unit cell atoms: 64
nanotube total atoms: 320
input_style: basic connectivity map
nunit: 3
nmaxcbmc: 3
lpdbnames: F
using the Walt2001 force field
charge_assignment: bond increment
Building the input file for molecule type: 2
unit: 1 name:H
unit: 2 name:O
unit: 3 name:H
Charges assigned for Molecule Type: 2
Unit: 1 nbname: H Charge: 0.41000
Unit: 2 nbname: O Charge: -0.82000
Unit: 3 nbname: H Charge: 0.41000
Total charge for Molecule Type: 2 is: 0.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 2
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Default total charge on molecule 1 is 0.00000
Default total charge on molecule 2 is 0.00000
Total charge in the simulation system: 0.00000
Bond Types
Type: 1 Style: Morse u(r) = k1 * {exp[k2(r-d)] - 1}^2
d: 1.4180 k1: 57598.1 k2: -2.2
Type: 2 Style: Standard Harmonic Length: 1.0000 Constant: 278849.9
Angle Types
Type: 1 Style: Harmonic Cosine Angle: 120.000 Constant: 33808.4
Type: 2 Style: Standard Harmonic Angle: 109.470 Constant: 23032.0
Torsion Types
Type: 1 Style: K[1 - Cos(2 phi)]
K: 1510.613
Improper Torsion Types
No Improper Types
Grand 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
with an Ewald sum
including the real-space terms up to half the shortest box length
Molecular mass for molecule type 1 is 3843.5200 g/mol
Molecular mass for molecule type 2 is 18.0148 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 0.04000 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.04000 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.04000
Box: 1 Initial calp: 0.22400
Box: 1 Initial kmax: 5
Finished initconf
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
1 C 1 C 3.8510 52.8714 0.0000 0.0000 0.0000
1 C 2 O 3.1900 37.5969 0.0000 0.0000 0.0000
1 C 3 H 1.0000 0.0000 0.0000 0.0000 0.0000
2 O 2 O 3.1660 78.2007 0.0000 0.0000 0.0000
2 O 3 H 1.0000 0.0000 0.0000 0.0000 0.0000
3 H 3 H 1.0000 0.0000 0.0000 0.0000 0.0000
Number of MC moves: 100
Number of molecules: 201
Temperature [K]: 256.00000
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
Molecules of type 2 : 0
total vibration 232.029 [K] 0.46109 [kcal/mol]
regular 232.029 [K] 0.46109 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 2378.308 [K] 4.72621 [kcal/mol]
regular 2378.308 [K] 4.72621 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 219158.893 [K] 435.51602 [kcal/mol]
regular 219158.893 [K] 435.51602 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 1337388.058 [K] 2657.67874 [kcal/mol]
intramolecular 1348414.798 [K] 2679.59125 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -11026.740 [K] -21.91251 [kcal/mol]
total coulombic 0.000 [K] 0.00000 [kcal/mol]
real space 0.000 [K] 0.00000 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. 0.000 [K] 0.00000 [kcal/mol]
self 0.000 [K] 0.00000 [kcal/mol]
correction 0.000 [K] 0.00000 [kcal/mol]
recip sum 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 1559157.2873 [K] 3098.382063 [kcal/mol]
initial virial pressure in box 1 = -19231.91
+++++ start of markov chain +++++
Move Box Energy [K] Volume [A^3] Press. [kPa] Molecules
10 B: 1 0.1559E+07 0.1562E+05 -19231.9 1 1
20 B: 1 0.1558E+07 0.1562E+05 -19349.0 1 5
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.41220802E+00
BA Box: 1 Virial Pressure [kPa] -.19349020E+05
BA Box: 1 Total Classical 0.15590456E+07
BA Box: 1 Inter vdw -.11541020E+05
BA Box: 1 Angle 0.24383583E+04
BA Box: 1 Torsion 0.21915889E+06
BA Box: 1 Intra vdw 0.13484148E+07
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.63081218E+03
BA Box: 1 Coulomb -.56227229E+02
BA Box: 1 Tail vdw -.11057948E+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 -.25056203E+03
BA Box: 1 Number density [nm-3] Type 1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type 2 0.12480000E+00
BA Box: 1 Mol Fraction Type 1 0.44083333E+00
BA Box: 1 Mol Fraction Type 2 0.55916667E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.13869438E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] -.63539349E+03
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.21818448E+01
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.28923218E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.30415953E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.17412171E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.19600264E+05
BA Box: 1 Radius of Gyration Type: 1 8.77170
BA Box: 1 Radius of Gyration Type: 2 0.32795
30 B: 1 0.1560E+07 0.1562E+05 -19349.0 1 7
40 B: 1 0.1560E+07 0.1562E+05 -20596.5 1 8
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.42178075E+00
BA Box: 1 Virial Pressure [kPa] -.20596482E+05
BA Box: 1 Total Classical 0.15598929E+07
BA Box: 1 Inter vdw -.12617951E+05
BA Box: 1 Angle 0.32043490E+04
BA Box: 1 Torsion 0.21915889E+06
BA Box: 1 Intra vdw 0.13484893E+07
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.24972694E+04
BA Box: 1 Coulomb -.83895742E+03
BA Box: 1 Tail vdw -.11139309E+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 0.11971425E+03
BA Box: 1 Number density [nm-3] Type 1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type 2 0.44480000E+00
BA Box: 1 Mol Fraction Type 1 0.12757937E+00
BA Box: 1 Mol Fraction Type 2 0.87242063E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.91491202E+03
BA Box: 1 Stress Tensor Virial S_yy [kPa] -.16097805E+04
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.20182733E+03
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.28715173E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.39223107E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.23454279E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.19687642E+05
BA Box: 1 Radius of Gyration Type: 1 8.77170
BA Box: 1 Radius of Gyration Type: 2 0.33089
50 B: 1 0.1559E+07 0.1562E+05 -20596.5 1 8
60 B: 1 0.1557E+07 0.1562E+05 -19371.4 1 12
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.42666283E+00
BA Box: 1 Virial Pressure [kPa] -.19371381E+05
BA Box: 1 Total Classical 0.15586901E+07
BA Box: 1 Inter vdw -.12653659E+05
BA Box: 1 Angle 0.31290297E+04
BA Box: 1 Torsion 0.21915889E+06
BA Box: 1 Intra vdw 0.13485639E+07
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.23265988E+04
BA Box: 1 Coulomb -.18346513E+04
BA Box: 1 Tail vdw -.11181828E+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 -.81424395E+03
BA Box: 1 Number density [nm-3] Type 1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type 2 0.60800000E+00
BA Box: 1 Mol Fraction Type 1 0.96649184E-01
BA Box: 1 Mol Fraction Type 2 0.90335082E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.19345648E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] -.21047896E+04
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.14758221E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.33714859E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.67485563E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.38855830E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.19806580E+05
BA Box: 1 Radius of Gyration Type: 1 8.77170
BA Box: 1 Radius of Gyration Type: 2 0.32892
70 B: 1 0.1557E+07 0.1562E+05 -19371.4 1 12
80 B: 1 0.1558E+07 0.1562E+05 -16007.9 1 12
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.43116201E+00
BA Box: 1 Virial Pressure [kPa] -.16007945E+05
BA Box: 1 Total Classical 0.15577185E+07
BA Box: 1 Inter vdw -.12527789E+05
BA Box: 1 Angle 0.44159518E+04
BA Box: 1 Torsion 0.21915889E+06
BA Box: 1 Intra vdw 0.13485453E+07
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.21237983E+04
BA Box: 1 Coulomb -.39977218E+04
BA Box: 1 Tail vdw -.11221468E+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 0.85123002E+03
BA Box: 1 Number density [nm-3] Type 1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type 2 0.75840000E+00
BA Box: 1 Mol Fraction Type 1 0.77884615E-01
BA Box: 1 Mol Fraction Type 2 0.92211538E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.43703993E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.56700479E+04
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.13554569E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.65244180E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.42996680E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.28946664E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.19806580E+05
BA Box: 1 Radius of Gyration Type: 1 8.77170
BA Box: 1 Radius of Gyration Type: 2 0.32878
90 B: 1 0.1557E+07 0.1562E+05 -16007.9 1 13
100 B: 1 0.1557E+07 0.1562E+05 -17741.1 1 13
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.43269365E+00
BA Box: 1 Virial Pressure [kPa] -.17741110E+05
BA Box: 1 Total Classical 0.15576108E+07
BA Box: 1 Inter vdw -.12825226E+05
BA Box: 1 Angle 0.48833277E+04
BA Box: 1 Torsion 0.21915889E+06
BA Box: 1 Intra vdw 0.13484402E+07
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.23849322E+04
BA Box: 1 Coulomb -.44313780E+04
BA Box: 1 Tail vdw -.11235117E+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 -.58584540E+03
BA Box: 1 Number density [nm-3] Type 1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type 2 0.80960000E+00
BA Box: 1 Mol Fraction Type 1 0.73351648E-01
BA Box: 1 Mol Fraction Type 2 0.92664835E+00
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.36586573E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.37702997E+04
BA Box: 1 Stress Tensor Virial S_zz [kPa] -.11420400E+04
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.55429462E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.50887224E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.38484864E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.19836749E+05
BA Box: 1 Radius of Gyration Type: 1 8.77170
BA Box: 1 Radius of Gyration Type: 2 0.32941
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 25.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 25.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 25.00000
* Grand Canonical Ensemble SWAP Moves *
Molecule type: 1
Molecule type: 2
From box 1 to box 0 Attempted: 9 Grown: 9 Accepted: 2
From box 0 to box 1 Attempted: 19 Grown: 19 Accepted: 15
* Configurational-Bias REGROWTH Moves *
Molecule type: 2 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
1 7 7 5 100.00 71.43
2 5 5 5 100.00 100.00
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 4. Accepted: 4. Accepted: 100.000 %
Molecule: 2 Box: 1 Attempts: 26. Accepted: 25. Accepted: 96.154 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 2. Accepted: 2. Accepted: 100.000 %
Molecule: 2 Box: 1 Attempts: 26. Accepted: 26. Accepted: 100.000 %
Final Energies for Box 1
Total molecules in this box 14
Molecules of type 1 : 1
Molecules of type 2 : 13
total vibration 2395.691 [K] 4.76076 [kcal/mol]
regular 2395.691 [K] 4.76076 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 4723.521 [K] 9.38665 [kcal/mol]
regular 4723.521 [K] 9.38665 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 219158.893 [K] 435.51602 [kcal/mol]
regular 219158.893 [K] 435.51602 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 1335552.931 [K] 2654.03194 [kcal/mol]
intramolecular 1348440.207 [K] 2679.64174 [kcal/mol]
2-body nonbond -1646.181 [K] -3.27132 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -11241.094 [K] -22.33848 [kcal/mol]
total coulombic -4822.986 [K] -9.58431 [kcal/mol]
real space -4490.027 [K] -8.92265 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. -4490.027 [K] -8.92265 [kcal/mol]
self -276892.778 [K] -550.24572 [kcal/mol]
correction 274650.735 [K] 545.79029 [kcal/mol]
recip sum 1909.084 [K] 3.79376 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 1557008.0498 [K] 3094.111064 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.15625E+02
Volume^2 nm^6 0.24414E+03
Molecule Number 1 1.000
Molecule Number 2 8.580
Molar Volume ml/mol 0.98220E+03
Specific Density g/ml 0.42490145
Number Density nm-3 1 0.06400
Number Density nm-3 2 0.54912
Mole Fraction 1 0.1632596
Mole Fraction 2 0.8367404
Radius of Gyration A 1 8.7716992
Radius of Gyration A 2 0.3292990
Virial Pressure kPa -.18613E+05
Virial S_xx kPa 0.20871E+04
Virial S_yy kPa 0.10181E+04
Virial S_zz kPa 0.29792E+03
Virial S_xy kPa 0.42405E+04
Virial S_xz kPa 0.46202E+04
Virial S_yz kPa 0.29431E+04
Virial P_tail kPa -.19748E+05
Virial p_i <x_i><p_v> kPa 1 -.30388E+04
Virial p_i <x_i><p_v> kPa 2 -.15574E+05
Ideal Pressure kPa 0.21677E+04
Ideal p_i <N/V>kT kPa 1 0.22627E+03
Ideal p_i <N/V>kT kPa 2 0.19414E+04
Total Classical K 0.1559E+07
Inter vdw K -0.1243E+05
Angle K 0.3614E+04
Torsion K 0.2192E+06
Intra vdw K 0.1348E+07
External Field K 0.0000E+00
Vibration K 0.1993E+04
Coulomb K -0.2232E+04
Tail vdw K -0.1117E+05
Solvation K 0.0000E+00
u (Density) K 2 -2965.083
u (NVT Insertion) K 2 2357.525
u (NpT Insertion) K 2 2357.525
u (Den. + NVT Insert) K 2 -607.558
u (Den. + NpT Insert) K 2 -607.558
u (Gibbs Total) K 2 -560.327
G: Sum{<u_i><N_i>} kJ/mol -0.3997E+02
U kJ/mol 0.1296E+05
pV: <p><V> kJ/mol -0.1751E+03
H: <U> + <p><V> kJ/mol 0.1278E+05
H: <U + pV> kJ/mol 0.1278E+05
S: (<H> - <G>)/T kJ/K mol 0.5009E+02
Z: <p><V>/<N>RT -8.586611
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.42490E+00 0.74010E-02
Virial Pressure kPa 1 -0.18613E+05 0.15873E+04
Virial S_xx kPa 1 0.20871E+04 0.18552E+04
Virial S_yy kPa 1 0.10181E+04 0.31179E+04
Virial S_zz kPa 1 0.29792E+03 0.99162E+03
Virial S_xy kPa 1 0.42405E+04 0.15073E+04
Virial S_xz kPa 1 0.46202E+04 0.12515E+04
Virial S_yz kPa 1 0.29431E+04 0.83810E+03
Virial P_tail kPa 1 -0.19748E+05 0.89675E+02
Total Classical K 1 0.15586E+07 0.85250E+03
Inter vdw K 1 -0.12433E+05 0.45637E+03
Angle K 1 0.36142E+04 0.89883E+03
Torsion K 1 0.21916E+06 0.00000E+00
Intra vdw K 1 0.13485E+07 0.57709E+02
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.19927E+04 0.69164E+03
Coulomb K 1 -0.22318E+04 0.17197E+04
Tail vdw K 1 -0.11167E+05 0.64008E+02
Solvation K 1 0.00000E+00 0.00000E+00
u (Gibbs Total) K 2 1 -135.941 585.750
u (NpT Insertion) K 2 1 2856.007 600.729
u (NVT Insertion) K 2 1 2856.007 600.729
Number Density nm-3 1 1 0.64000E-01 0.00000E+00
Number Density nm-3 2 1 0.54912E+00 0.24740E+00
Mole Fraction 1 1 0.1632596 0.1400925
Mole Fraction 2 1 0.8367404 0.1400925
Molarity M 1 1 0.10631E+00 0.00000E+00
Molarity M 2 1 0.91216E+00 0.41097E+00
Radius of Gyration A 1 1 8.77170 0.00000
Radius of Gyration A 2 1 0.32919 0.00097
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 0.15590456E+07 0.41220802E+00 -.19349020E+05 0.44083333 0.55916667
2 0.15598929E+07 0.42178075E+00 -.20596482E+05 0.12757937 0.87242063
3 0.15586901E+07 0.42666283E+00 -.19371381E+05 0.09664918 0.90335082
4 0.15577185E+07 0.43116201E+00 -.16007945E+05 0.07788462 0.92211538
5 0.15576108E+07 0.43269365E+00 -.17741110E+05 0.07335165 0.92664835
Please see towhee_citations for a list of suggested citations for this simulation
