MCCCS Towhee - Version 7.0.4 (September 18 2012)
Copyright (C) <2012> Marcus G. Martin
Code Contributors for 2012: Marcus G. Martin;
Copyright (C) <2011> Marcus G. Martin
Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
Copyright (C) <2010> Marcus G. Martin
Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2009> Marcus G. Martin
Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2008> Marcus G. Martin
Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
Copyright (C) <2007> Marcus G. Martin
Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
Copyright (C) <2006> Marcus G. Martin
Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
Copyright (C) <2005> Marcus G. Martin
Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
Copyright (C) <2004> Marcus G. Martin
Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
Copyright (C) <2003> Marcus G. Martin
Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
Copyright (C) <2002> Marcus G. Martin
Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
Copyright (C) <2000-2001> Marcus G. Martin
Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs
Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
See the MCCCS Towhee web site for more information and the users manual.
http://towhee.sourceforge.net
We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
-Department of Energy Industrial Technologies Program (MGM)
-National Science Foundation (JIS)
-Department of Energy Computational Science Graduate Fellowship (MGM,CDW)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
Reading from towhee_input file: towhee_input
in directory: current directory
inputformat: Towhee
ensemble: nvt
temperature: 304.000
nmolty: 1
nmolectyp: 330
numboxes: 2
stepstyle: cycles
nstep: 10
printfreq: 1
blocksize: 2
moviefreq: 100000
backupfreq: 2
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10
pressurefreq: 20
trmaxdispfreq: 1000
volmaxdispfreq: 1000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Gromos43A1
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Explicit
lshift: T
ltailc: F
rmin: 1.00000
rcut: 14.0000
rcutin: 10.0000
electrostatic_form: none
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: F
initboxtype: dimensions
initstyle Box: 1
full cbmc
initstyle Box: 2
full cbmc
Box: 1 initlattice: simple cubic
Box: 2 initlattice: simple cubic
Box: 1 initmol: 290
Box: 2 initmol: 40
Box: 1 inix,iniy,iniz: 7 7 7
Box: 2 inix,iniy,iniz: 4 4 4
Box idim hmatrix: 1 1 31.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 31.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 31.00000
Box idim hmatrix: 2 1 100.00000 0.00000 0.00000
Box idim hmatrix: 2 2 0.00000 100.00000 0.00000
Box idim hmatrix: 2 3 0.00000 0.00000 100.00000
itest: 1 pairbox: 1 2
pmvol: 0.200000E-02
pmvlpr: 1.00000
rmvol: 0.100000
tavol: 0.500000
pmcell: 0.00000
pmcellpr: 1.00000
pairbox: 1 2 pmcellpt: 0.500000
rmcell: 1.00000
tacell: 0.500000
pm2boxrbswap: 0.00000
pm2rbswmt: 1.00000
pm2rbswpr: 1.00000
pm2boxcbswap: 0.100000E-01
pm2cbswmt: 1.00000
pm2cbswpr: 1.00000
pm1boxcbswap: 0.00000
pm1cbswmt: 1.00000
pmavb1: 0.200000E-01
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: 0.330000
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: 0.500000 1.00000
planewidth: 3.00000
pmrow: 0.00000
pmrowbox: 0.500000 1.00000
rowwidth: 3.00000
pmtraat: 0.00000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.670000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 0.500000
cbmc_formulation: Martin and Frischknecht 2006
Coupled to pre-nonbond formulation from
M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: Martin and Frischknecht
input_style: explicit
nunit: 4
nmaxcbmc: 4
bead: 1 beadtype: 14 charge: 0.00000
bead: 2 beadtype: 12 charge: 0.00000
bead: 3 beadtype: 14 charge: 0.00000
bead: 4 beadtype: 14 charge: 0.00000
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: 26 Style: Gromos Length: 1.5300 Constant: 21498.6
Angle Types
Type: 14 Style: Harmonic Cosine Angle: 111.000 Constant: 31872.0
Torsion Types
No Torsion Types
Improper Torsion Types
Type: 2 Style: Harmonic Angle:0.6155 k 20136.3
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 58.1230 g/mol
Reading in initial conformation from towhee_inital
Initial version: 7
towhee_input random number generator 5 overrides towhee_initial random number generator 0
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: 0.866411
Max displacement for COM translate: 0.863679
Max displacement for rotation: 0.879261
box: 2
molecule type: 1
Max displacement for Atom translate: 28.000000
Max displacement for COM translate: 28.000000
Max displacement for rotation: 3.141500
Max disp. for 3D Volume: 0.2748E-01
Max disp. for unit cell perturbation
Boxes 1 and 2 idim 1 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
Boxes 1 and 2 idim 2 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
Boxes 1 and 2 idim 3 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
new box dimensions read from towhee_initial
Box 1 hmatrix(1,x): 37.49201 0.00000 0.00000
Box 1 hmatrix(2,x): 0.00000 37.49201 0.00000
Box 1 hmatrix(3,x): 0.00000 0.00000 37.49201
Box 2 hmatrix(1,x): 59.88665 0.00000 0.00000
Box 2 hmatrix(2,x): 0.00000 59.88665 0.00000
Box 2 hmatrix(3,x): 0.00000 0.00000 59.88665
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
12 CH1 12 CH1 3.7998 37.7578 -0.0604 3.2965 68.2225
12 CH1 14 CH3 3.8372 57.6661 -0.0978 3.3845 89.3638
14 CH3 14 CH3 3.8750 88.0714 -0.1583 3.4748 117.0565
Number of MC cycles: 10
Number of molecules: 330
Temperature [K]: 304.00000
Initial Energies for Box 1
Total molecules in this box 299
Molecules of type 1 : 299
total vibration 144501.847 [K] 287.15636 [kcal/mol]
regular 144501.847 [K] 287.15636 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 119063.864 [K] 236.60560 [kcal/mol]
regular 119063.864 [K] 236.60560 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 22781.725 [K] 45.27221 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 22781.725 [K] 45.27221 [kcal/mol]
total nonbond -585991.593 [K] -1164.49178 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -585991.593 [K] -1164.49178 [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 -299644.1563 [K] -595.457615 [kcal/mol]
Initial Energies for Box 2
Total molecules in this box 31
Molecules of type 1 : 31
total vibration 17400.225 [K] 34.57800 [kcal/mol]
regular 17400.225 [K] 34.57800 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 10369.020 [K] 20.60548 [kcal/mol]
regular 10369.020 [K] 20.60548 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 2676.242 [K] 5.31827 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 2676.242 [K] 5.31827 [kcal/mol]
total nonbond -2807.578 [K] -5.57926 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -2807.578 [K] -5.57926 [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 27637.9083 [K] 54.922489 [kcal/mol]
initial virial pressure in box 1 = -4739.17
initial virial pressure in box 2 = 643.08
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1 B: 1 -0.2975E+06 0.5270E+05 -4739.2 299
B: 2 0.2924E+05 0.2148E+06 643.1 31
2 B: 1 -0.2981E+06 0.5237E+05 -4739.2 299
B: 2 0.2576E+05 0.2151E+06 643.1 31
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.52677364E+05
BA Box: 1 V^2 [A^6] 0.27749119E+10
BA Box: 1 Specific density [g/ml] 0.54783821E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.30014522E+06
BA Box: 1 Inter vdw -.58717537E+06
BA Box: 1 Angle 0.11925662E+06
BA Box: 1 Torsion 0.23496488E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.14427704E+06
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 0.61889392E+04
BA Box: 1 Number density [nm-3] Type 1 0.56760772E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
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 1.29279
BA Box: 2 Volume [A^3] 0.21480148E+06
BA Box: 2 V^2 [A^6] 0.46139685E+11
BA Box: 2 Specific density [g/ml] 0.13929275E-01
BA Box: 2 Virial Pressure [kPa] 0.00000000E+00
BA Box: 2 Total Classical 0.28295595E+05
BA Box: 2 Inter vdw -.22863748E+04
BA Box: 2 Angle 0.12235497E+05
BA Box: 2 Torsion 0.30970281E+04
BA Box: 2 Intra vdw 0.00000000E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.15249444E+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 0.15024277E+04
BA Box: 2 Number density [nm-3] Type 1 0.14431932E+00
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.29665
3 B: 1 -0.3020E+06 0.5295E+05 -4739.2 299
B: 2 0.2636E+05 0.2145E+06 643.1 31
4 B: 1 -0.3009E+06 0.5295E+05 -4739.2 299
B: 2 0.2629E+05 0.2145E+06 643.1 31
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.52917179E+05
BA Box: 1 V^2 [A^6] 0.28002497E+10
BA Box: 1 Specific density [g/ml] 0.54535834E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.30137780E+06
BA Box: 1 Inter vdw -.58512200E+06
BA Box: 1 Angle 0.11648921E+06
BA Box: 1 Torsion 0.24546926E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.14270807E+06
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 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.56503836E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
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 1.29350
BA Box: 2 Volume [A^3] 0.21456167E+06
BA Box: 2 V^2 [A^6] 0.46036732E+11
BA Box: 2 Specific density [g/ml] 0.13944848E-01
BA Box: 2 Virial Pressure [kPa] 0.00000000E+00
BA Box: 2 Total Classical 0.26513383E+05
BA Box: 2 Inter vdw -.20193399E+04
BA Box: 2 Angle 0.11694957E+05
BA Box: 2 Torsion 0.28647394E+04
BA Box: 2 Intra vdw 0.00000000E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.13973026E+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 0.15057890E+04
BA Box: 2 Number density [nm-3] Type 1 0.14448067E+00
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.29536
5 B: 1 -0.2966E+06 0.5227E+05 -4739.2 299
B: 2 0.2749E+05 0.2152E+06 643.1 31
6 B: 1 -0.2985E+06 0.5227E+05 -4739.2 299
B: 2 0.2377E+05 0.2152E+06 643.1 31
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.52700618E+05
BA Box: 1 V^2 [A^6] 0.27776027E+10
BA Box: 1 Specific density [g/ml] 0.54764369E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.29778965E+06
BA Box: 1 Inter vdw -.58386842E+06
BA Box: 1 Angle 0.11694716E+06
BA Box: 1 Torsion 0.27082034E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.14204958E+06
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 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.56740618E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
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 1.29453
BA Box: 2 Volume [A^3] 0.21477823E+06
BA Box: 2 V^2 [A^6] 0.46129936E+11
BA Box: 2 Specific density [g/ml] 0.13930856E-01
BA Box: 2 Virial Pressure [kPa] 0.00000000E+00
BA Box: 2 Total Classical 0.26420318E+05
BA Box: 2 Inter vdw -.16965556E+04
BA Box: 2 Angle 0.12175819E+05
BA Box: 2 Torsion 0.24424415E+04
BA Box: 2 Intra vdw 0.00000000E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.13498614E+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 0.14804762E+04
BA Box: 2 Number density [nm-3] Type 1 0.14433570E+00
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.29401
7 B: 1 -0.3038E+06 0.5227E+05 -4739.2 299
B: 2 0.2431E+05 0.2152E+06 643.1 31
8 B: 1 -0.2993E+06 0.5221E+05 -4739.2 299
B: 2 0.2351E+05 0.2153E+06 643.1 31
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.52243668E+05
BA Box: 1 V^2 [A^6] 0.27294017E+10
BA Box: 1 Specific density [g/ml] 0.55238474E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.30119146E+06
BA Box: 1 Inter vdw -.58423392E+06
BA Box: 1 Angle 0.11793330E+06
BA Box: 1 Torsion 0.26022736E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.13908642E+06
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 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.57231832E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
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 1.29364
BA Box: 2 Volume [A^3] 0.21523518E+06
BA Box: 2 V^2 [A^6] 0.46326183E+11
BA Box: 2 Specific density [g/ml] 0.13901206E-01
BA Box: 2 Virial Pressure [kPa] 0.00000000E+00
BA Box: 2 Total Classical 0.24497135E+05
BA Box: 2 Inter vdw -.11526108E+04
BA Box: 2 Angle 0.10301789E+05
BA Box: 2 Torsion 0.26154438E+04
BA Box: 2 Intra vdw 0.00000000E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.12732513E+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 0.13933965E+04
BA Box: 2 Number density [nm-3] Type 1 0.14402850E+00
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.29517
9 B: 1 -0.2977E+06 0.5311E+05 -4739.2 299
B: 2 0.2323E+05 0.2144E+06 643.1 31
10 B: 1 -0.3016E+06 0.5289E+05 -4739.2 299
B: 2 0.2409E+05 0.2146E+06 643.1 31
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.52836016E+05
BA Box: 1 V^2 [A^6] 0.27917779E+10
BA Box: 1 Specific density [g/ml] 0.54621803E+00
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.29818700E+06
BA Box: 1 Inter vdw -.57915325E+06
BA Box: 1 Angle 0.11668466E+06
BA Box: 1 Torsion 0.25157995E+05
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.13912359E+06
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 0.55992314E+04
BA Box: 1 Number density [nm-3] Type 1 0.56592908E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
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 1.29341
BA Box: 2 Volume [A^3] 0.21464283E+06
BA Box: 2 V^2 [A^6] 0.46071679E+11
BA Box: 2 Specific density [g/ml] 0.13939609E-01
BA Box: 2 Virial Pressure [kPa] 0.00000000E+00
BA Box: 2 Total Classical 0.23603751E+05
BA Box: 2 Inter vdw -.16713314E+04
BA Box: 2 Angle 0.11888539E+05
BA Box: 2 Torsion 0.26052213E+04
BA Box: 2 Intra vdw 0.00000000E+00
BA Box: 2 External Field 0.00000000E+00
BA Box: 2 Vibration 0.10781322E+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 0.12040663E+04
BA Box: 2 Number density [nm-3] Type 1 0.14442639E+00
BA Box: 2 Mol Fraction Type 1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_zz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xy [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_xz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial S_yz [kPa] 0.00000000E+00
BA Box: 2 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type: 1 1.29621
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 37.53717 0.00000 0.00000
hmatrix(2,x) 0.00000 37.53717 0.00000
hmatrix(3,x) 0.00000 0.00000 37.53717
Box: 2
hmatrix(1,x) 59.86893 0.00000 0.00000
hmatrix(2,x) 0.00000 59.86893 0.00000
hmatrix(3,x) 0.00000 0.00000 59.86893
* 3D Volume Change Moves *
Box 1 and 2 Tries: 10 Accepted: 9 Acp. Ratio: 0.900 Max Disp.: 0.275E-01
* Configurational-Bias SWAP Moves *
Molecule type: 1
From box 2 to box 1 Attempted: 10 Grown: 10 Accepted: 0
From box 1 to box 2 Attempted: 14 Grown: 14 Accepted: 0
* Aggregation-Volume-Bias-1 Moves *
Box Moved Around From To Attempted Accepted Percent
1 1 1 out in 8 0 0.00
1 1 1 out out 11 0 0.00
Box Moved Around From To Attempted Accepted Percent
2 1 1 out in 8 0 0.00
2 1 1 out out 8 8 100.00
* Configurational-Bias REGROWTH Moves *
Molecule type: 1 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
2 231 231 137 100.00 59.31
3 652 652 157 100.00 24.08
Molecule type: 1 Box: 2
Length Attempts Regrown Accepted %Regrown %Accep.
2 21 21 20 100.00 95.24
3 70 70 64 100.00 91.43
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 1055. Accepted: 521. Accepted: 49.384 %
Molecule: 1 Box: 2 Attempts: 102. Accepted: 72. Accepted: 70.588 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 993. Accepted: 243. Accepted: 24.471 %
Molecule: 1 Box: 2 Attempts: 107. Accepted: 101. Accepted: 94.393 %
Final Energies for Box 1
Total molecules in this box 299
Molecules of type 1 : 299
total vibration 140279.589 [K] 278.76582 [kcal/mol]
regular 140279.589 [K] 278.76582 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 116289.131 [K] 231.09160 [kcal/mol]
regular 116289.131 [K] 231.09160 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 22818.059 [K] 45.34441 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 22818.059 [K] 45.34441 [kcal/mol]
total nonbond -580973.007 [K] -1154.51876 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -580973.007 [K] -1154.51876 [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 -301586.2273 [K] -599.316929 [kcal/mol]
Final Energies for Box 2
Total molecules in this box 31
Molecules of type 1 : 31
total vibration 10623.039 [K] 21.11027 [kcal/mol]
regular 10623.039 [K] 21.11027 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 11978.059 [K] 23.80299 [kcal/mol]
regular 11978.059 [K] 23.80299 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 2939.776 [K] 5.84197 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 2939.776 [K] 5.84197 [kcal/mol]
total nonbond -1447.900 [K] -2.87729 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -1447.900 [K] -2.87729 [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 24092.9748 [K] 47.877941 [kcal/mol]
Averages Units Type Box 1 Box 2
Volume nm^3 0.52675E+02 0.21480E+03
Volume^2 nm^6 0.27748E+04 0.46141E+05
Molecule Number 1 299.000 31.000
Molar Volume ml/mol 0.10609E+03 0.41728E+04
Specific Density g/ml 0.54788860 0.01392916
Number Density nm-3 1 5.67660 0.14432
Mole Fraction 1 1.0000000 1.0000000
Radius of Gyration A 1 1.2935745 1.2954781
Ideal Pressure kPa 0.23833E+05 0.60591E+03
Ideal p_i <N/V>kT kPa 1 0.23833E+05 0.60591E+03
-<dU/dV> kPa -.24771E+05 0.12516E+02
Thermodynamic Pressure kPa -.93866E+03 0.61843E+03
Thermo p_i <x_1><p_t> kPa 1 -.93866E+03 0.61843E+03
Total Classical K -0.2997E+06 0.2587E+05
Inter vdw K -0.5839E+06 -0.1765E+04
Angle K 0.1175E+06 0.1166E+05
Torsion K 0.2526E+05 0.2725E+04
Intra vdw K 0.0000E+00 0.0000E+00
External Field K 0.0000E+00 0.0000E+00
Vibration K 0.1414E+06 0.1325E+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 -3423.478 -4539.779
u (NVT Insertion) K 1 9683.038 5927.462
u (NpT Insertion) K 1 9680.855 5927.455
u (Den. + NVT Insert) K 1 6259.560 1387.683
u (Den. + NpT Insert) K 1 6257.377 1387.676
u (Gibbs Total) K 1 6258.392 1397.327
G: Sum{<u_i><N_i>} kJ/mol 0.1556E+05 0.3601E+03
U kJ/mol -0.2492E+04 0.2151E+03
H_vap (pV/n=RT) kJ/mol 0.1780E+02
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.54789E+00 0.24278E-02
Specific Density g/ml 2 0.13929E-01 0.15097E-04
Thermodynamic Pressure kPa 1 -0.11715E+03 0.83002E+04
Thermodynamic Pressure kPa 2 0.65048E+03 0.17411E+03
Total Classical K 1 -0.29974E+06 0.14946E+04
Inter vdw K 1 -0.58391E+06 0.26406E+04
Angle K 1 0.11746E+06 0.10255E+04
Torsion K 1 0.25261E+05 0.12272E+04
Intra vdw K 1 0.00000E+00 0.00000E+00
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.14145E+06 0.20461E+04
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 0.25866E+05 0.16505E+04
Inter vdw K 2 -0.17652E+04 0.38079E+03
Angle K 2 0.11659E+05 0.70646E+03
Torsion K 2 0.27250E+04 0.22984E+03
Intra vdw K 2 0.00000E+00 0.00000E+00
External Field K 2 0.00000E+00 0.00000E+00
Vibration K 2 0.13247E+05 0.14795E+04
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 2357.634 2893.516
u (Gibbs Total) K 1 2 1417.231 114.112
u (NpT Insertion) K 1 1 3726.808 4568.185
u (NpT Insertion) K 1 2 5947.358 114.115
u (NVT Insertion) K 1 1 3727.144 4568.578
u (NVT Insertion) K 1 2 5947.236 114.104
Number Density nm-3 1 1 0.56766E+01 0.25154E-01
Number Density nm-3 1 2 0.14432E+00 0.15642E-03
Mole Fraction 1 1 1.0000000 0.0000000
Mole Fraction 1 2 1.0000000 0.0000000
Molarity M 1 1 0.94296E+01 0.41784E-01
Molarity M 1 2 0.23973E+00 0.25983E-03
Radius of Gyration A 1 1 1.29357 0.00056
Radius of Gyration A 1 2 1.29548 0.00091
H_vap (pV/n=RT) kJ/mol 0.1780E+02 0.4529E+00
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 -.30014522E+06 0.54783821E+00 0.00000000E+00 1.00000000
2 -.30137780E+06 0.54535834E+00 0.00000000E+00 1.00000000
3 -.29778965E+06 0.54764369E+00 0.00000000E+00 1.00000000
4 -.30119146E+06 0.55238474E+00 0.00000000E+00 1.00000000
5 -.29818700E+06 0.54621803E+00 0.00000000E+00 1.00000000
Box: 2
Block Energy Density Virial Press. Mol fracs
1 0.28295595E+05 0.13929275E-01 0.00000000E+00 1.00000000
2 0.26513383E+05 0.13944848E-01 0.00000000E+00 1.00000000
3 0.26420318E+05 0.13930856E-01 0.00000000E+00 1.00000000
4 0.24497135E+05 0.13901206E-01 0.00000000E+00 1.00000000
5 0.23603751E+05 0.13939609E-01 0.00000000E+00 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
