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
random_number_generator: RANLUX
random_luxlevel: 1
random_allow_restart: F
Selected random number generator RANLUX with luxury level 1 and single integer seed 12345
RANLUX LUXURY LEVEL SET BY RLUXGO : 1 P= 48
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): 5000066.5471291253
ensemble: uvt
temperature: 500.000
tmmc_flag: T
nmolty: 1
nmolectyp: 270
chempot: -6800.00
numboxes: 1
stepstyle: moves
nstep: 5000
printfreq: 1000
N_TMMC_MAX: 270
N_TMMC_MIN: 0
weight_freq: 5000
c_matrix_freq: 5000
run_name: h2o.500Kr1
blocksize: 100000000
moviefreq: 0
backupfreq: 0
runoutput: blocks
Output running block averages
pdb_output_freq: 0
loutdft: F
loutlammps: F
louthist: T
hist_label: 1
hist_suffix: d
hist_nequil: 0
histcalcfreq: 1
histdumpfreq: 10000
pressurefreq: 0
trmaxdispfreq: 10000
volmaxdispfreq: 0
chempotperstep: 0
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_SPC-E
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
lshift: F
ltailc: T
rmin: 0.500000
rcut: 10.0000
rcutin: 4.00000
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
Lorentz-Berthelot Mixing rules
Arithmetic mean of sigma terms
Geometric mean of epsilon term
default max_bond_length: 3.00
nfield: 0
solvation_style: none
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc
Box: 1 initlattice: simple cubic
Box: 1 initmol: 0
Box: 1 inix,iniy,iniz: 0 0 0
Box idim hmatrix: 1 1 20.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 20.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 20.00000
pmuvtcbswap: 0.650000
pmuvtcbmt: 1.00000
pm1boxcbswap: 0.00000
pm1cbswmt: 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 1.00000
moltyp: 1 pmavb1ct: 1.000000
avb1rad: 1.00000
pmavb2: 0.250000
pmavb2in: 0.500000
pmavb2mt: 1.00000
moltyp: 1 pmavb2ct: 1.000000
avb2rad: 4.00000
pmavb3: 0.00000
pmavb3mt: 1.00000
moltyp: 1 pmavb3ct: 1.000000
avb3rad: 1.00000
pmcb: 0.500000E-01
pmcbmt: 1.00000
pmall: 0.500000
pmback: 0.00000
pmbkmt: 1.00000
pmpivot: 0.00000
pmpivmt: 1.00000
pmconrot: 0.00000
pmcrmt: 1.00000
pmcrback: 0.00000
pmcrbmt: 1.00000
pmplane: 0.00000
pmplanebox: 1.00000
planewidth: 3.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 3.00000
pmtraat: 0.00000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.800000
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 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
nch_nb_one : 8
nch_nb : 8
cbmc_dihedral_generation: ideal + autofit gaussian
Use a linear combination of the ideal distribution plus
automatically fit individual gaussian distrubtions to generate torsions
and correct this in the rosenbluth weights
dihedral_sdev_multiplier: 1.00000
dihedral_ideal_fraction: 0.0100
nch_tor : 100
nch_tor_connect : 100
cbmc_bend_generation: ideal + autofit gaussian
Use a linear combination of the ideal distributions
and individually defined gaussian distribution in configurational-bias
and correct this in the rosenbluth weights
Bend style A mean and standard deviation fit to cos(theta) exp(-beta U_bend)
Bend style B has multiple regions
Bend style B means and standard deviations fit exp(-beta U_bend)
bend_a_sdev_multiplier: 1.00000
bend_b_sdev_multiplier: 1.00000
bend_a_ideal_fraction: 0.01000
bend_b_ideal_fraction: 0.01000
nch_bend_a : 1
nch_bend_b : 100
cbmc_bond_generation: autofit gaussian
Use gaussian distribution to generate vibrations in config-bias
and correct this in the rosenbluth weights
mean and standard deviations from a gaussian to r^2 exp(-beta U_bond)
bond_sdev_multiplier: 1.00000
nch_vib : 1
two_bond_fixed_endpoint_bias_style: analytic Boltzmann using angles
three_bond_fixed_endpoint_bias_style: analytic using max and min 2-4 distance
input_style: basic connectivity map
nunit: 3
nmaxcbmc: 3
lpdbnames: F
using the SPC-E force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:OW charge: -0.84760
unit: 2 name:HW charge: 0.42380
unit: 3 name:HW charge: 0.42380
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
Determining cyclic subunits for molecule type 1
Default total charge on molecule 1 is 0.00000
Total charge in the simulation system: 0.00000
Bond Types
Type: 1 Style: Fixed Length: 1.0000
Angle Types
Type: 1 Style: Fixed Angle Angle: 109.470
Torsion Types
No Torsion Types
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 18.0148 g/mol
Calling initconf
Box idim hinverse: 1 1 0.05000 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.05000 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.05000
Box: 1 Initial calp: 0.28000
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 OW 1 OW 3.1656 78.1970 0.0000 0.0000 0.0000
1 OW 2 HW 1.5828 0.0000 0.0000 0.0000 0.0000
2 HW 2 HW 0.0000 0.0000 0.0000 0.0000 0.0000
Number of MC moves: 5000
Number of molecules: 270
Temperature [K]: 500.00000
Initial Energies for Box 1
Total molecules in this box 0
Molecules of type 1 : 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 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [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 0.000 [K] 0.00000 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. 0.000 [K] 0.00000 [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 0.00000000 [K] 0.0000000000 [kcal/mol]
+++++ start of markov chain +++++
Move Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1000 B: 1 -0.9280E+03 0.8000E+04 0.0 4
2000 B: 1 -0.2562E+04 0.8000E+04 0.0 2
3000 B: 1 -0.1098E+02 0.8000E+04 0.0 1
4000 B: 1 -0.1031E+03 0.8000E+04 0.0 2
5000 B: 1 -0.5251E+04 0.8000E+04 0.0 4
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 20.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 20.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 20.00000
* Grand Canonical Ensemble SWAP Moves *
Molecule type: 1
From box 1 to box 0 Attempted: 1627 Grown: 1380 Accepted: 822
From box 0 to box 1 Attempted: 1601 Grown: 1601 Accepted: 826
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 687. Accepted: 646. Accepted: 94.032 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 832. Accepted: 824. Accepted: 99.038 %
Final Energies for Box 1
Total molecules in this box 4
Molecules of type 1 : 4
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 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [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 807.556 [K] 1.60479 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 808.874 [K] 1.60741 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -1.318 [K] -0.00262 [kcal/mol]
total coulombic -6058.692 [K] -12.03993 [kcal/mol]
real space -5835.186 [K] -11.59577 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. -5835.186 [K] -11.59577 [kcal/mol]
self -113786.954 [K] -226.11924 [kcal/mol]
correction 112398.988 [K] 223.36105 [kcal/mol]
recip sum 1164.461 [K] 2.31403 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -5251.1358 [K] -10.435140 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.80000E+01
Volume^2 nm^6 0.64000E+02
Molecule Number 1 2.408
Molar Volume ml/mol 0.20007E+04
Specific Density g/ml 0.00900434
Number Density nm-3 1 0.30100
Mole Fraction 1 0.8556000
Radius of Gyration A 1 0.0000000
Ideal Pressure kPa 0.20785E+04
Ideal p_i <N/V>kT kPa 1 0.20785E+04
Total Classical K -0.9198E+03
Inter vdw K 0.1721E+03
Angle K 0.0000E+00
Torsion K 0.0000E+00
Intra vdw K 0.0000E+00
External Field K 0.0000E+00
Vibration K 0.0000E+00
Coulomb K -0.1092E+04
Tail vdw K -0.7706E+00
Solvation K 0.0000E+00
u (Density) K 1 -6593.854
u (NVT Insertion) K 1 -48.663
u (NpT Insertion) K 1 -48.663
u (Den. + NVT Insert) K 1 -6642.518
u (Den. + NpT Insert) K 1 -6642.518
u (Gibbs Total) K 1 -6612.712
G: Sum{<u_i><N_i>} kJ/mol -0.1324E+03
U kJ/mol -0.7647E+01
Please see towhee_citations for a list of suggested citations for this simulation
