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: 300.000
nmolty: 2
nmolectyp: 256 256
numboxes: 1
stepstyle: moves
nstep: 0
printfreq: 1
blocksize: 2
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 100000
pressurefreq: 20
trmaxdispfreq: 1000
volmaxdispfreq: 1000
potentialstyle: internal
ffnumber: 2
ff_filename:
/towheebase/ForceFields/towhee_ff_Aqvist
/towheebase/ForceFields/towhee_ff_LGM
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
lshift: F
ltailc: T
rmin: 1.00000
rcut: 10.0000
rcutin: 10.0000
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
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
coords coords
Box: 1 initlattice: none none
Box: 1 initmol: 256 256
Box: 1 inix,iniy,iniz: 8 8 8
Box idim hmatrix: 1 1 26.34240 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 26.34240 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 26.34240
pm1boxcbswap: 0.00000
pm1cbswmt: 0.500000 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 0.500000 1.00000
moltyp: 1 pmavb1ct: 0.500000 1.000000
moltyp: 2 pmavb1ct: 0.500000 1.000000
avb1rad: 5.00000
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 0.500000 1.00000
moltyp: 1 pmavb2ct: 0.500000 1.000000
moltyp: 2 pmavb2ct: 0.500000 1.000000
avb2rad: 5.00000
pmavb3: 0.00000
pmavb3mt: 0.500000 1.00000
moltyp: 1 pmavb3ct: 0.500000 1.000000
moltyp: 2 pmavb3ct: 0.500000 1.000000
avb3rad: 5.00000
pmcb: 0.400000
pmcbmt: 0.500000 1.00000
pmall: 0.00000 0.00000
pmback: 0.00000
pmbkmt: 0.500000 1.00000
pmpivot: 0.00000
pmpivmt: 0.500000 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: 1.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 1.00000
pmtraat: 0.00000
pmtamt: 0.500000 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.700000
pmtcmt: 0.500000 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 0.500000 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: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the Aqvist force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:Na+ charge: 1.00000
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the LGM force field
charge_assignment: manual
Building the input file for molecule type: 2
unit: 1 name:Cl- charge: -1.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
for molecule type 2
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Default total charge on molecule 1 is 1.00000
Default total charge on molecule 2 is -1.00000
Total charge in the simulation system: 0.00000
Bond Types
No Bond Types
Angle Types
No Angle Types
Torsion Types
No Torsion Types
Improper Torsion Types
No Improper Types
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 22.9900 g/mol
Molecular mass for molecule type 2 is 79.9040 g/mol
Reading in initial conformation from towhee_inital
Initial version: 2
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: 0.500000
Max displacement for rotation: 0.050000
molecule type: 2
Max displacement for Atom translate: 0.500000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
Max disp. for unit cell perturbation
new box dimensions read from towhee_initial
Box 1 hmatrix(1,x): 26.34240 0.00000 0.00000
Box 1 hmatrix(2,x): 0.00000 26.34240 0.00000
Box 1 hmatrix(3,x): 0.00000 0.00000 26.34240
Box: 1 Initial calp: 0.21259
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
7 Na+ 7 Na+ 3.3304 1.3950 0.0000 0.0000 0.0000
7 Na+ 11 Cl- 3.8884 8.6668 0.0000 0.0000 0.0000
11 Cl- 11 Cl- 4.4463 53.8442 0.0000 0.0000 0.0000
Number of MC moves: 0
Number of molecules: 512
Temperature [K]: 300.00000
Initial Energies for Box 1
Total molecules in this box 512
Molecules of type 1 : 256
Molecules of type 2 : 256
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 122883.802 [K] 244.19664 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 137201.847 [K] 272.64968 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -14318.046 [K] -28.45305 [kcal/mol]
total coulombic -22699126.291 [K] -45108.06339 [kcal/mol]
real space -12437789.486 [K] -24716.57232 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. -12437789.486 [K] -24716.57232 [kcal/mol]
self -10261336.805 [K] -20391.49107 [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 -22576242.4890 [K] -44863.866750 [kcal/mol]
Madelung Constant [unitless]: 1.7472630174
initial virial pressure in box 1 = -4512920.69
+++++ start of markov chain +++++
Move Box Energy [K] Volume [A^3] Press. [kPa] Molecules
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 26.34240 0.00000 0.00000
hmatrix(2,x) 0.00000 26.34240 0.00000
hmatrix(3,x) 0.00000 0.00000 26.34240
Final Energies for Box 1
Total molecules in this box 512
Molecules of type 1 : 256
Molecules of type 2 : 256
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 122883.802 [K] 244.19664 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 137201.847 [K] 272.64968 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -14318.046 [K] -28.45305 [kcal/mol]
total coulombic -22699126.291 [K] -45108.06339 [kcal/mol]
real space -12437789.486 [K] -24716.57232 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. -12437789.486 [K] -24716.57232 [kcal/mol]
self -10261336.805 [K] -20391.49107 [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 -22576242.4890 [K] -44863.866750 [kcal/mol]
Madelung Constant [unitless]: 1.7472630174
Please see towhee_citations for a list of suggested citations for this simulation
