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: 300.000
pressure: 95.0000
nmolty: 3
nmolectyp: 1 96 200
numboxes: 2
stepstyle: cycles
nstep: 1
printfreq: 1
blocksize: 2000
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 1
pressurefreq: 20
trmaxdispfreq: 1000
volmaxdispfreq: 1000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_CatlowFaux
classical_potential: Exponential-12-6
READCLASSICAL: pot_num: 12 potential name: Exponential-12-6
classical_mixrule: Explicit
lshift: T
ltailc: F
rmin: 0.500000
rcut: 12.0000
rcutin: 6.00000
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: F
initboxtype: dimensions
initstyle Box: 1
coords coords none
initstyle Box: 2
none none full cbmc
Box: 1 initlattice: none none simple cubic
Box: 2 initlattice: none none simple cubic
Box: 1 initmol: 1 96 0
Box: 2 initmol: 0 0 200
Box: 1 inix,iniy,iniz: 10 10 1
Box: 2 inix,iniy,iniz: 6 6 6
Box idim hmatrix: 1 1 24.55500 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 24.55500 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 24.55500
Box idim hmatrix: 2 1 70.00000 0.00000 0.00000
Box idim hmatrix: 2 2 0.00000 70.00000 0.00000
Box idim hmatrix: 2 3 0.00000 0.00000 70.00000
itest: 1 pairbox: 1 2
pmvol: 0.500000E-02
pmvlpr: 0.00000 1.00000
rmvol: 0.100000
tavol: 0.500000
pm2boxcbswap: 0.500000E-01
pm2cbswmt: 0.00000 0.00000 1.00000
pm2cbswpr: 1.00000
pm1boxcbswap: 0.100000
pm1cbswmt: 0.00000 0.00000 1.00000
pmcb: 0.330000
pmcbmt: 0.00000 0.00000 1.00000
pmall: 0.00000 0.00000 0.00000
pmtraat: 0.335000
pmtamt: 1.00000 0.00000 0.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.670000
pmtcmt: 0.00000 0.00000 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 0.00000 0.00000 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 uniform uniform
uniform uniform uniform
nch_nb_one : 1 1 10
nch_nb : 1 1 10
cbmc_dihedral_generation: ideal
Use true distributions to generate torsions in config-bias
nch_tor : 1 1 100
nch_tor_connect : 1 1 100
cbmc_bend_generation: ideal
Use ideal distributions to generate angles in configurational-bias
nch_bend_a : 1 1 1000
nch_bend_b : 1 1 1000
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 1000
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: 576
nmaxcbmc: 576
lpdbnames: F
using the CatlowFaux force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:OZ charge: -1.86875
unit: 2 name:OZ charge: -1.86875
unit: 3 name:OZ charge: -1.86875
unit: 4 name:OZ charge: -1.86875
unit: 5 name:OZ charge: -1.86875
unit: 6 name:OZ charge: -1.86875
unit: 7 name:OZ charge: -1.86875
unit: 8 name:OZ charge: -1.86875
unit: 9 name:OZ charge: -1.86875
unit: 10 name:OZ charge: -1.86875
unit: 11 name:OZ charge: -1.86875
unit: 12 name:OZ charge: -1.86875
unit: 13 name:OZ charge: -1.86875
unit: 14 name:OZ charge: -1.86875
unit: 15 name:OZ charge: -1.86875
unit: 16 name:OZ charge: -1.86875
unit: 17 name:OZ charge: -1.86875
unit: 18 name:OZ charge: -1.86875
unit: 19 name:OZ charge: -1.86875
unit: 20 name:OZ charge: -1.86875
unit: 21 name:OZ charge: -1.86875
unit: 22 name:OZ charge: -1.86875
unit: 23 name:OZ charge: -1.86875
unit: 24 name:OZ charge: -1.86875
unit: 25 name:OZ charge: -1.86875
unit: 26 name:OZ charge: -1.86875
unit: 27 name:OZ charge: -1.86875
unit: 28 name:OZ charge: -1.86875
unit: 29 name:OZ charge: -1.86875
unit: 30 name:OZ charge: -1.86875
unit: 31 name:OZ charge: -1.86875
unit: 32 name:OZ charge: -1.86875
unit: 33 name:OZ charge: -1.86875
unit: 34 name:OZ charge: -1.86875
unit: 35 name:OZ charge: -1.86875
unit: 36 name:OZ charge: -1.86875
unit: 37 name:OZ charge: -1.86875
unit: 38 name:OZ charge: -1.86875
unit: 39 name:OZ charge: -1.86875
unit: 40 name:OZ charge: -1.86875
unit: 41 name:OZ charge: -1.86875
unit: 42 name:OZ charge: -1.86875
unit: 43 name:OZ charge: -1.86875
unit: 44 name:OZ charge: -1.86875
unit: 45 name:OZ charge: -1.86875
unit: 46 name:OZ charge: -1.86875
unit: 47 name:OZ charge: -1.86875
unit: 48 name:OZ charge: -1.86875
unit: 49 name:OZ charge: -1.86875
unit: 50 name:OZ charge: -1.86875
unit: 51 name:OZ charge: -1.86875
unit: 52 name:OZ charge: -1.86875
unit: 53 name:OZ charge: -1.86875
unit: 54 name:OZ charge: -1.86875
unit: 55 name:OZ charge: -1.86875
unit: 56 name:OZ charge: -1.86875
unit: 57 name:OZ charge: -1.86875
unit: 58 name:OZ charge: -1.86875
unit: 59 name:OZ charge: -1.86875
unit: 60 name:OZ charge: -1.86875
unit: 61 name:OZ charge: -1.86875
unit: 62 name:OZ charge: -1.86875
unit: 63 name:OZ charge: -1.86875
unit: 64 name:OZ charge: -1.86875
unit: 65 name:OZ charge: -1.86875
unit: 66 name:OZ charge: -1.86875
unit: 67 name:OZ charge: -1.86875
unit: 68 name:OZ charge: -1.86875
unit: 69 name:OZ charge: -1.86875
unit: 70 name:OZ charge: -1.86875
unit: 71 name:OZ charge: -1.86875
unit: 72 name:OZ charge: -1.86875
unit: 73 name:OZ charge: -1.86875
unit: 74 name:OZ charge: -1.86875
unit: 75 name:OZ charge: -1.86875
unit: 76 name:OZ charge: -1.86875
unit: 77 name:OZ charge: -1.86875
unit: 78 name:OZ charge: -1.86875
unit: 79 name:OZ charge: -1.86875
unit: 80 name:OZ charge: -1.86875
unit: 81 name:OZ charge: -1.86875
unit: 82 name:OZ charge: -1.86875
unit: 83 name:OZ charge: -1.86875
unit: 84 name:OZ charge: -1.86875
unit: 85 name:OZ charge: -1.86875
unit: 86 name:OZ charge: -1.86875
unit: 87 name:OZ charge: -1.86875
unit: 88 name:OZ charge: -1.86875
unit: 89 name:OZ charge: -1.86875
unit: 90 name:OZ charge: -1.86875
unit: 91 name:OZ charge: -1.86875
unit: 92 name:OZ charge: -1.86875
unit: 93 name:OZ charge: -1.86875
unit: 94 name:OZ charge: -1.86875
unit: 95 name:OZ charge: -1.86875
unit: 96 name:OZ charge: -1.86875
unit: 97 name:OZ charge: -1.86875
unit: 98 name:OZ charge: -1.86875
unit: 99 name:OZ charge: -1.86875
unit: 100 name:OZ charge: -1.86875
unit: 101 name:OZ charge: -1.86875
unit: 102 name:OZ charge: -1.86875
unit: 103 name:OZ charge: -1.86875
unit: 104 name:OZ charge: -1.86875
unit: 105 name:OZ charge: -1.86875
unit: 106 name:OZ charge: -1.86875
unit: 107 name:OZ charge: -1.86875
unit: 108 name:OZ charge: -1.86875
unit: 109 name:OZ charge: -1.86875
unit: 110 name:OZ charge: -1.86875
unit: 111 name:OZ charge: -1.86875
unit: 112 name:OZ charge: -1.86875
unit: 113 name:OZ charge: -1.86875
unit: 114 name:OZ charge: -1.86875
unit: 115 name:OZ charge: -1.86875
unit: 116 name:OZ charge: -1.86875
unit: 117 name:OZ charge: -1.86875
unit: 118 name:OZ charge: -1.86875
unit: 119 name:OZ charge: -1.86875
unit: 120 name:OZ charge: -1.86875
unit: 121 name:OZ charge: -1.86875
unit: 122 name:OZ charge: -1.86875
unit: 123 name:OZ charge: -1.86875
unit: 124 name:OZ charge: -1.86875
unit: 125 name:OZ charge: -1.86875
unit: 126 name:OZ charge: -1.86875
unit: 127 name:OZ charge: -1.86875
unit: 128 name:OZ charge: -1.86875
unit: 129 name:OZ charge: -1.86875
unit: 130 name:OZ charge: -1.86875
unit: 131 name:OZ charge: -1.86875
unit: 132 name:OZ charge: -1.86875
unit: 133 name:OZ charge: -1.86875
unit: 134 name:OZ charge: -1.86875
unit: 135 name:OZ charge: -1.86875
unit: 136 name:OZ charge: -1.86875
unit: 137 name:OZ charge: -1.86875
unit: 138 name:OZ charge: -1.86875
unit: 139 name:OZ charge: -1.86875
unit: 140 name:OZ charge: -1.86875
unit: 141 name:OZ charge: -1.86875
unit: 142 name:OZ charge: -1.86875
unit: 143 name:OZ charge: -1.86875
unit: 144 name:OZ charge: -1.86875
unit: 145 name:OZ charge: -1.86875
unit: 146 name:OZ charge: -1.86875
unit: 147 name:OZ charge: -1.86875
unit: 148 name:OZ charge: -1.86875
unit: 149 name:OZ charge: -1.86875
unit: 150 name:OZ charge: -1.86875
unit: 151 name:OZ charge: -1.86875
unit: 152 name:OZ charge: -1.86875
unit: 153 name:OZ charge: -1.86875
unit: 154 name:OZ charge: -1.86875
unit: 155 name:OZ charge: -1.86875
unit: 156 name:OZ charge: -1.86875
unit: 157 name:OZ charge: -1.86875
unit: 158 name:OZ charge: -1.86875
unit: 159 name:OZ charge: -1.86875
unit: 160 name:OZ charge: -1.86875
unit: 161 name:OZ charge: -1.86875
unit: 162 name:OZ charge: -1.86875
unit: 163 name:OZ charge: -1.86875
unit: 164 name:OZ charge: -1.86875
unit: 165 name:OZ charge: -1.86875
unit: 166 name:OZ charge: -1.86875
unit: 167 name:OZ charge: -1.86875
unit: 168 name:OZ charge: -1.86875
unit: 169 name:OZ charge: -1.86875
unit: 170 name:OZ charge: -1.86875
unit: 171 name:OZ charge: -1.86875
unit: 172 name:OZ charge: -1.86875
unit: 173 name:OZ charge: -1.86875
unit: 174 name:OZ charge: -1.86875
unit: 175 name:OZ charge: -1.86875
unit: 176 name:OZ charge: -1.86875
unit: 177 name:OZ charge: -1.86875
unit: 178 name:OZ charge: -1.86875
unit: 179 name:OZ charge: -1.86875
unit: 180 name:OZ charge: -1.86875
unit: 181 name:OZ charge: -1.86875
unit: 182 name:OZ charge: -1.86875
unit: 183 name:OZ charge: -1.86875
unit: 184 name:OZ charge: -1.86875
unit: 185 name:OZ charge: -1.86875
unit: 186 name:OZ charge: -1.86875
unit: 187 name:OZ charge: -1.86875
unit: 188 name:OZ charge: -1.86875
unit: 189 name:OZ charge: -1.86875
unit: 190 name:OZ charge: -1.86875
unit: 191 name:OZ charge: -1.86875
unit: 192 name:OZ charge: -1.86875
unit: 193 name:OZ charge: -1.86875
unit: 194 name:OZ charge: -1.86875
unit: 195 name:OZ charge: -1.86875
unit: 196 name:OZ charge: -1.86875
unit: 197 name:OZ charge: -1.86875
unit: 198 name:OZ charge: -1.86875
unit: 199 name:OZ charge: -1.86875
unit: 200 name:OZ charge: -1.86875
unit: 201 name:OZ charge: -1.86875
unit: 202 name:OZ charge: -1.86875
unit: 203 name:OZ charge: -1.86875
unit: 204 name:OZ charge: -1.86875
unit: 205 name:OZ charge: -1.86875
unit: 206 name:OZ charge: -1.86875
unit: 207 name:OZ charge: -1.86875
unit: 208 name:OZ charge: -1.86875
unit: 209 name:OZ charge: -1.86875
unit: 210 name:OZ charge: -1.86875
unit: 211 name:OZ charge: -1.86875
unit: 212 name:OZ charge: -1.86875
unit: 213 name:OZ charge: -1.86875
unit: 214 name:OZ charge: -1.86875
unit: 215 name:OZ charge: -1.86875
unit: 216 name:OZ charge: -1.86875
unit: 217 name:OZ charge: -1.86875
unit: 218 name:OZ charge: -1.86875
unit: 219 name:OZ charge: -1.86875
unit: 220 name:OZ charge: -1.86875
unit: 221 name:OZ charge: -1.86875
unit: 222 name:OZ charge: -1.86875
unit: 223 name:OZ charge: -1.86875
unit: 224 name:OZ charge: -1.86875
unit: 225 name:OZ charge: -1.86875
unit: 226 name:OZ charge: -1.86875
unit: 227 name:OZ charge: -1.86875
unit: 228 name:OZ charge: -1.86875
unit: 229 name:OZ charge: -1.86875
unit: 230 name:OZ charge: -1.86875
unit: 231 name:OZ charge: -1.86875
unit: 232 name:OZ charge: -1.86875
unit: 233 name:OZ charge: -1.86875
unit: 234 name:OZ charge: -1.86875
unit: 235 name:OZ charge: -1.86875
unit: 236 name:OZ charge: -1.86875
unit: 237 name:OZ charge: -1.86875
unit: 238 name:OZ charge: -1.86875
unit: 239 name:OZ charge: -1.86875
unit: 240 name:OZ charge: -1.86875
unit: 241 name:OZ charge: -1.86875
unit: 242 name:OZ charge: -1.86875
unit: 243 name:OZ charge: -1.86875
unit: 244 name:OZ charge: -1.86875
unit: 245 name:OZ charge: -1.86875
unit: 246 name:OZ charge: -1.86875
unit: 247 name:OZ charge: -1.86875
unit: 248 name:OZ charge: -1.86875
unit: 249 name:OZ charge: -1.86875
unit: 250 name:OZ charge: -1.86875
unit: 251 name:OZ charge: -1.86875
unit: 252 name:OZ charge: -1.86875
unit: 253 name:OZ charge: -1.86875
unit: 254 name:OZ charge: -1.86875
unit: 255 name:OZ charge: -1.86875
unit: 256 name:OZ charge: -1.86875
unit: 257 name:OZ charge: -1.86875
unit: 258 name:OZ charge: -1.86875
unit: 259 name:OZ charge: -1.86875
unit: 260 name:OZ charge: -1.86875
unit: 261 name:OZ charge: -1.86875
unit: 262 name:OZ charge: -1.86875
unit: 263 name:OZ charge: -1.86875
unit: 264 name:OZ charge: -1.86875
unit: 265 name:OZ charge: -1.86875
unit: 266 name:OZ charge: -1.86875
unit: 267 name:OZ charge: -1.86875
unit: 268 name:OZ charge: -1.86875
unit: 269 name:OZ charge: -1.86875
unit: 270 name:OZ charge: -1.86875
unit: 271 name:OZ charge: -1.86875
unit: 272 name:OZ charge: -1.86875
unit: 273 name:OZ charge: -1.86875
unit: 274 name:OZ charge: -1.86875
unit: 275 name:OZ charge: -1.86875
unit: 276 name:OZ charge: -1.86875
unit: 277 name:OZ charge: -1.86875
unit: 278 name:OZ charge: -1.86875
unit: 279 name:OZ charge: -1.86875
unit: 280 name:OZ charge: -1.86875
unit: 281 name:OZ charge: -1.86875
unit: 282 name:OZ charge: -1.86875
unit: 283 name:OZ charge: -1.86875
unit: 284 name:OZ charge: -1.86875
unit: 285 name:OZ charge: -1.86875
unit: 286 name:OZ charge: -1.86875
unit: 287 name:OZ charge: -1.86875
unit: 288 name:OZ charge: -1.86875
unit: 289 name:OZ charge: -1.86875
unit: 290 name:OZ charge: -1.86875
unit: 291 name:OZ charge: -1.86875
unit: 292 name:OZ charge: -1.86875
unit: 293 name:OZ charge: -1.86875
unit: 294 name:OZ charge: -1.86875
unit: 295 name:OZ charge: -1.86875
unit: 296 name:OZ charge: -1.86875
unit: 297 name:OZ charge: -1.86875
unit: 298 name:OZ charge: -1.86875
unit: 299 name:OZ charge: -1.86875
unit: 300 name:OZ charge: -1.86875
unit: 301 name:OZ charge: -1.86875
unit: 302 name:OZ charge: -1.86875
unit: 303 name:OZ charge: -1.86875
unit: 304 name:OZ charge: -1.86875
unit: 305 name:OZ charge: -1.86875
unit: 306 name:OZ charge: -1.86875
unit: 307 name:OZ charge: -1.86875
unit: 308 name:OZ charge: -1.86875
unit: 309 name:OZ charge: -1.86875
unit: 310 name:OZ charge: -1.86875
unit: 311 name:OZ charge: -1.86875
unit: 312 name:OZ charge: -1.86875
unit: 313 name:OZ charge: -1.86875
unit: 314 name:OZ charge: -1.86875
unit: 315 name:OZ charge: -1.86875
unit: 316 name:OZ charge: -1.86875
unit: 317 name:OZ charge: -1.86875
unit: 318 name:OZ charge: -1.86875
unit: 319 name:OZ charge: -1.86875
unit: 320 name:OZ charge: -1.86875
unit: 321 name:OZ charge: -1.86875
unit: 322 name:OZ charge: -1.86875
unit: 323 name:OZ charge: -1.86875
unit: 324 name:OZ charge: -1.86875
unit: 325 name:OZ charge: -1.86875
unit: 326 name:OZ charge: -1.86875
unit: 327 name:OZ charge: -1.86875
unit: 328 name:OZ charge: -1.86875
unit: 329 name:OZ charge: -1.86875
unit: 330 name:OZ charge: -1.86875
unit: 331 name:OZ charge: -1.86875
unit: 332 name:OZ charge: -1.86875
unit: 333 name:OZ charge: -1.86875
unit: 334 name:OZ charge: -1.86875
unit: 335 name:OZ charge: -1.86875
unit: 336 name:OZ charge: -1.86875
unit: 337 name:OZ charge: -1.86875
unit: 338 name:OZ charge: -1.86875
unit: 339 name:OZ charge: -1.86875
unit: 340 name:OZ charge: -1.86875
unit: 341 name:OZ charge: -1.86875
unit: 342 name:OZ charge: -1.86875
unit: 343 name:OZ charge: -1.86875
unit: 344 name:OZ charge: -1.86875
unit: 345 name:OZ charge: -1.86875
unit: 346 name:OZ charge: -1.86875
unit: 347 name:OZ charge: -1.86875
unit: 348 name:OZ charge: -1.86875
unit: 349 name:OZ charge: -1.86875
unit: 350 name:OZ charge: -1.86875
unit: 351 name:OZ charge: -1.86875
unit: 352 name:OZ charge: -1.86875
unit: 353 name:OZ charge: -1.86875
unit: 354 name:OZ charge: -1.86875
unit: 355 name:OZ charge: -1.86875
unit: 356 name:OZ charge: -1.86875
unit: 357 name:OZ charge: -1.86875
unit: 358 name:OZ charge: -1.86875
unit: 359 name:OZ charge: -1.86875
unit: 360 name:OZ charge: -1.86875
unit: 361 name:OZ charge: -1.86875
unit: 362 name:OZ charge: -1.86875
unit: 363 name:OZ charge: -1.86875
unit: 364 name:OZ charge: -1.86875
unit: 365 name:OZ charge: -1.86875
unit: 366 name:OZ charge: -1.86875
unit: 367 name:OZ charge: -1.86875
unit: 368 name:OZ charge: -1.86875
unit: 369 name:OZ charge: -1.86875
unit: 370 name:OZ charge: -1.86875
unit: 371 name:OZ charge: -1.86875
unit: 372 name:OZ charge: -1.86875
unit: 373 name:OZ charge: -1.86875
unit: 374 name:OZ charge: -1.86875
unit: 375 name:OZ charge: -1.86875
unit: 376 name:OZ charge: -1.86875
unit: 377 name:OZ charge: -1.86875
unit: 378 name:OZ charge: -1.86875
unit: 379 name:OZ charge: -1.86875
unit: 380 name:OZ charge: -1.86875
unit: 381 name:OZ charge: -1.86875
unit: 382 name:OZ charge: -1.86875
unit: 383 name:OZ charge: -1.86875
unit: 384 name:OZ charge: -1.86875
unit: 385 name:Si charge: 3.70000
unit: 386 name:Si charge: 3.70000
unit: 387 name:Si charge: 3.70000
unit: 388 name:Si charge: 3.70000
unit: 389 name:Si charge: 3.70000
unit: 390 name:Si charge: 3.70000
unit: 391 name:Si charge: 3.70000
unit: 392 name:Si charge: 3.70000
unit: 393 name:Si charge: 3.70000
unit: 394 name:Si charge: 3.70000
unit: 395 name:Si charge: 3.70000
unit: 396 name:Si charge: 3.70000
unit: 397 name:Si charge: 3.70000
unit: 398 name:Si charge: 3.70000
unit: 399 name:Si charge: 3.70000
unit: 400 name:Si charge: 3.70000
unit: 401 name:Si charge: 3.70000
unit: 402 name:Si charge: 3.70000
unit: 403 name:Si charge: 3.70000
unit: 404 name:Si charge: 3.70000
unit: 405 name:Si charge: 3.70000
unit: 406 name:Si charge: 3.70000
unit: 407 name:Si charge: 3.70000
unit: 408 name:Si charge: 3.70000
unit: 409 name:Si charge: 3.70000
unit: 410 name:Si charge: 3.70000
unit: 411 name:Si charge: 3.70000
unit: 412 name:Si charge: 3.70000
unit: 413 name:Si charge: 3.70000
unit: 414 name:Si charge: 3.70000
unit: 415 name:Si charge: 3.70000
unit: 416 name:Si charge: 3.70000
unit: 417 name:Si charge: 3.70000
unit: 418 name:Si charge: 3.70000
unit: 419 name:Si charge: 3.70000
unit: 420 name:Si charge: 3.70000
unit: 421 name:Si charge: 3.70000
unit: 422 name:Si charge: 3.70000
unit: 423 name:Si charge: 3.70000
unit: 424 name:Si charge: 3.70000
unit: 425 name:Si charge: 3.70000
unit: 426 name:Si charge: 3.70000
unit: 427 name:Si charge: 3.70000
unit: 428 name:Si charge: 3.70000
unit: 429 name:Si charge: 3.70000
unit: 430 name:Si charge: 3.70000
unit: 431 name:Si charge: 3.70000
unit: 432 name:Si charge: 3.70000
unit: 433 name:Si charge: 3.70000
unit: 434 name:Si charge: 3.70000
unit: 435 name:Si charge: 3.70000
unit: 436 name:Si charge: 3.70000
unit: 437 name:Si charge: 3.70000
unit: 438 name:Si charge: 3.70000
unit: 439 name:Si charge: 3.70000
unit: 440 name:Si charge: 3.70000
unit: 441 name:Si charge: 3.70000
unit: 442 name:Si charge: 3.70000
unit: 443 name:Si charge: 3.70000
unit: 444 name:Si charge: 3.70000
unit: 445 name:Si charge: 3.70000
unit: 446 name:Si charge: 3.70000
unit: 447 name:Si charge: 3.70000
unit: 448 name:Si charge: 3.70000
unit: 449 name:Si charge: 3.70000
unit: 450 name:Si charge: 3.70000
unit: 451 name:Si charge: 3.70000
unit: 452 name:Si charge: 3.70000
unit: 453 name:Si charge: 3.70000
unit: 454 name:Si charge: 3.70000
unit: 455 name:Si charge: 3.70000
unit: 456 name:Si charge: 3.70000
unit: 457 name:Si charge: 3.70000
unit: 458 name:Si charge: 3.70000
unit: 459 name:Si charge: 3.70000
unit: 460 name:Si charge: 3.70000
unit: 461 name:Si charge: 3.70000
unit: 462 name:Si charge: 3.70000
unit: 463 name:Si charge: 3.70000
unit: 464 name:Si charge: 3.70000
unit: 465 name:Si charge: 3.70000
unit: 466 name:Si charge: 3.70000
unit: 467 name:Si charge: 3.70000
unit: 468 name:Si charge: 3.70000
unit: 469 name:Si charge: 3.70000
unit: 470 name:Si charge: 3.70000
unit: 471 name:Si charge: 3.70000
unit: 472 name:Si charge: 3.70000
unit: 473 name:Si charge: 3.70000
unit: 474 name:Si charge: 3.70000
unit: 475 name:Si charge: 3.70000
unit: 476 name:Si charge: 3.70000
unit: 477 name:Si charge: 3.70000
unit: 478 name:Si charge: 3.70000
unit: 479 name:Si charge: 3.70000
unit: 480 name:Si charge: 3.70000
unit: 481 name:Al charge: 2.77500
unit: 482 name:Al charge: 2.77500
unit: 483 name:Al charge: 2.77500
unit: 484 name:Al charge: 2.77500
unit: 485 name:Al charge: 2.77500
unit: 486 name:Al charge: 2.77500
unit: 487 name:Al charge: 2.77500
unit: 488 name:Al charge: 2.77500
unit: 489 name:Al charge: 2.77500
unit: 490 name:Al charge: 2.77500
unit: 491 name:Al charge: 2.77500
unit: 492 name:Al charge: 2.77500
unit: 493 name:Al charge: 2.77500
unit: 494 name:Al charge: 2.77500
unit: 495 name:Al charge: 2.77500
unit: 496 name:Al charge: 2.77500
unit: 497 name:Al charge: 2.77500
unit: 498 name:Al charge: 2.77500
unit: 499 name:Al charge: 2.77500
unit: 500 name:Al charge: 2.77500
unit: 501 name:Al charge: 2.77500
unit: 502 name:Al charge: 2.77500
unit: 503 name:Al charge: 2.77500
unit: 504 name:Al charge: 2.77500
unit: 505 name:Al charge: 2.77500
unit: 506 name:Al charge: 2.77500
unit: 507 name:Al charge: 2.77500
unit: 508 name:Al charge: 2.77500
unit: 509 name:Al charge: 2.77500
unit: 510 name:Al charge: 2.77500
unit: 511 name:Al charge: 2.77500
unit: 512 name:Al charge: 2.77500
unit: 513 name:Al charge: 2.77500
unit: 514 name:Al charge: 2.77500
unit: 515 name:Al charge: 2.77500
unit: 516 name:Al charge: 2.77500
unit: 517 name:Al charge: 2.77500
unit: 518 name:Al charge: 2.77500
unit: 519 name:Al charge: 2.77500
unit: 520 name:Al charge: 2.77500
unit: 521 name:Al charge: 2.77500
unit: 522 name:Al charge: 2.77500
unit: 523 name:Al charge: 2.77500
unit: 524 name:Al charge: 2.77500
unit: 525 name:Al charge: 2.77500
unit: 526 name:Al charge: 2.77500
unit: 527 name:Al charge: 2.77500
unit: 528 name:Al charge: 2.77500
unit: 529 name:Al charge: 2.77500
unit: 530 name:Al charge: 2.77500
unit: 531 name:Al charge: 2.77500
unit: 532 name:Al charge: 2.77500
unit: 533 name:Al charge: 2.77500
unit: 534 name:Al charge: 2.77500
unit: 535 name:Al charge: 2.77500
unit: 536 name:Al charge: 2.77500
unit: 537 name:Al charge: 2.77500
unit: 538 name:Al charge: 2.77500
unit: 539 name:Al charge: 2.77500
unit: 540 name:Al charge: 2.77500
unit: 541 name:Al charge: 2.77500
unit: 542 name:Al charge: 2.77500
unit: 543 name:Al charge: 2.77500
unit: 544 name:Al charge: 2.77500
unit: 545 name:Al charge: 2.77500
unit: 546 name:Al charge: 2.77500
unit: 547 name:Al charge: 2.77500
unit: 548 name:Al charge: 2.77500
unit: 549 name:Al charge: 2.77500
unit: 550 name:Al charge: 2.77500
unit: 551 name:Al charge: 2.77500
unit: 552 name:Al charge: 2.77500
unit: 553 name:Al charge: 2.77500
unit: 554 name:Al charge: 2.77500
unit: 555 name:Al charge: 2.77500
unit: 556 name:Al charge: 2.77500
unit: 557 name:Al charge: 2.77500
unit: 558 name:Al charge: 2.77500
unit: 559 name:Al charge: 2.77500
unit: 560 name:Al charge: 2.77500
unit: 561 name:Al charge: 2.77500
unit: 562 name:Al charge: 2.77500
unit: 563 name:Al charge: 2.77500
unit: 564 name:Al charge: 2.77500
unit: 565 name:Al charge: 2.77500
unit: 566 name:Al charge: 2.77500
unit: 567 name:Al charge: 2.77500
unit: 568 name:Al charge: 2.77500
unit: 569 name:Al charge: 2.77500
unit: 570 name:Al charge: 2.77500
unit: 571 name:Al charge: 2.77500
unit: 572 name:Al charge: 2.77500
unit: 573 name:Al charge: 2.77500
unit: 574 name:Al charge: 2.77500
unit: 575 name:Al charge: 2.77500
unit: 576 name:Al charge: 2.77500
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the CatlowFaux force field
charge_assignment: manual
Building the input file for molecule type: 2
unit: 1 name:Na charge: 1.00000
input_style: basic connectivity map
nunit: 5
nmaxcbmc: 5
lpdbnames: F
using the CatlowFaux force field
charge_assignment: manual
Building the input file for molecule type: 3
unit: 1 name:Cc charge: -0.40000
unit: 2 name:Hc charge: 0.10000
unit: 3 name:Hc charge: 0.10000
unit: 4 name:Hc charge: 0.10000
unit: 5 name:Hc charge: 0.10000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 3
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Determining cyclic subunits for molecule type 3
Default total charge on molecule 1 is -96.00000
Default total charge on molecule 2 is 1.00000
Default total charge on molecule 3 is 0.00000
Total charge in the simulation system: 0.00000
Bond Types
Type: 2 Style: Nonbonded Interactions
Type: 4 Style: Standard Harmonic Length: 1.0540 Constant: 179869.0
Angle Types
Type: 1 Style: Nonbonded Interaction
Type: 2 Style: Harmonic plus Nonbonded Interaction
Angle: 109.470Constant: 26582.9
Type: 3 Style: Standard Harmonic Angle: 109.470 Constant: 19669.5
Torsion Types
Type: 2 Style: CatlowFaux Nonbonded terms only
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
No Improper Types
Isobaric-isothermal Gibbs 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 11430.1440 g/mol
Molecular mass for molecule type 2 is 22.9900 g/mol
Molecular mass for molecule type 3 is 16.0426 g/mol
Reading in initial conformation from towhee_inital
Initial version: 1
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: 0.046556
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 2
Max displacement for Atom translate: 0.100000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 3
Max displacement for Atom translate: 0.100000
Max displacement for COM translate: 0.182784
Max displacement for rotation: 1.117453
box: 2
molecule type: 1
Max displacement for Atom translate: 0.100000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 2
Max displacement for Atom translate: 0.100000
Max displacement for COM translate: 0.500000
Max displacement for rotation: 0.050000
molecule type: 3
Max displacement for Atom translate: 0.100000
Max displacement for COM translate: 24.000000
Max displacement for rotation: 3.141500
Max disp. for 3D Volume: 0.1000E+01 0.5013E+04
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
Box 2 idim 1 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
Box 2 idim 2 rmcell: 0.1000E+01 0.1000E+01 0.1000E+01
Box 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): 24.55500 0.00000 0.00000
Box 1 hmatrix(2,x): 0.00000 24.55500 0.00000
Box 1 hmatrix(3,x): 0.00000 0.00000 24.55500
Box 2 hmatrix(1,x): 104.86713 0.00000 0.00000
Box 2 hmatrix(2,x): 0.00000 104.86713 0.00000
Box 2 hmatrix(3,x): 0.00000 0.00000 104.86713
Box: 1 Initial calp: 0.22806
Box: 1 Initial kmax: 5
Box: 2 Initial calp: 0.05340
Box: 2 Initial kmax: 5
initial readtowhee
PUTARBINBOX: A-dim required multiple shifts 3
initial readtowhee
ibox,testchain,nunit 1 214 5
xold,yold,zold 88.1426 44.7478 19.9741
dx,dy,dz -73.6650 -24.5550 0.00000
initial readtowhee
ibox,testchain,nunit 2 131 5
xold,yold,zold 45.0333 17.9419 106.433
dx,dy,dz 0.00000 0.00000 -104.867
initial readtowhee
ibox,testchain,nunit 2 132 5
xold,yold,zold 105.625 74.9303 52.8688
dx,dy,dz -104.867 0.00000 0.00000
initial readtowhee
ibox,testchain,nunit 2 134 5
xold,yold,zold 105.272 37.2739 80.6712
dx,dy,dz -104.867 0.00000 0.00000
initial readtowhee
ibox,testchain,nunit 2 151 5
xold,yold,zold 16.2823 105.140 97.4055
dx,dy,dz 0.00000 -104.867 0.00000
initial readtowhee
ibox,testchain,nunit 2 185 5
xold,yold,zold 106.304 75.0324 36.7375
dx,dy,dz -104.867 0.00000 0.00000
initial readtowhee
ibox,testchain,nunit 2 190 5
xold,yold,zold 79.8339 105.758 49.9521
dx,dy,dz 0.00000 -104.867 0.00000
initial readtowhee
ibox,testchain,nunit 2 209 5
xold,yold,zold 41.6494 105.089 44.0723
dx,dy,dz 0.00000 -104.867 0.00000
initial readtowhee
ibox,testchain,nunit 2 226 5
xold,yold,zold 16.5044 106.583 92.5695
dx,dy,dz 0.00000 -104.867 0.00000
initial readtowhee
ibox,testchain,nunit 2 248 5
xold,yold,zold 14.8915 106.650 9.84321
dx,dy,dz 0.00000 -104.867 0.00000
initial readtowhee
ibox,testchain,nunit 2 265 5
xold,yold,zold 105.294 33.7432 91.7851
dx,dy,dz -104.867 0.00000 0.00000
initial readtowhee
ibox,testchain,nunit 2 269 5
xold,yold,zold 103.853 107.033 91.8308
dx,dy,dz 0.00000 -104.867 0.00000
initial readtowhee
ibox,testchain,nunit 2 277 5
xold,yold,zold 105.784 86.8791 53.0401
dx,dy,dz -104.867 0.00000 0.00000
initial readtowhee
ibox,testchain,nunit 2 280 5
xold,yold,zold 33.3171 87.0550 106.222
dx,dy,dz 0.00000 0.00000 -104.867
initial readtowhee
ibox,testchain,nunit 2 291 5
xold,yold,zold 51.5190 103.059 105.659
dx,dy,dz 0.00000 0.00000 -104.867
Energies exclusively from internal potentials
Nonbonded Force Field
Exponential + LJ 12 + LJ 6 potential
with a shift to zero at the cut-off
u(r) = A/r^6 + B exp(C r) + D/r^12 - S
Num. Atom(i) Num. Atom(j) A B C D S
1 OZ 1 OZ -246594.5 264163677.0 -6.71141 0.0 -0.08258
1 OZ 2 Si -580222.4 0.0 1.00000 13345116.3 -0.19431
1 OZ 3 Al 0.0 0.0 1.00000 15085783.7 0.00000
1 OZ 4 Na 0.0 67733312.1 -4.18936 0.0 0.00000
1 OZ 7 Cc -204864.9 0.0 1.00000 127648939.0 -0.06859
1 OZ 8 Hc -64656.5 0.0 1.00000 18061164.4 -0.02165
2 Si 2 Si 0.0 0.0 1.00000 0.0 0.00000
2 Si 3 Al 0.0 0.0 1.00000 0.0 0.00000
2 Si 4 Na 0.0 0.0 1.00000 0.0 0.00000
2 Si 7 Cc 0.0 0.0 1.00000 0.0 0.00000
2 Si 8 Hc 0.0 0.0 1.00000 0.0 0.00000
3 Al 3 Al 0.0 0.0 1.00000 0.0 0.00000
3 Al 4 Na 0.0 0.0 1.00000 0.0 0.00000
3 Al 7 Cc 0.0 0.0 1.00000 0.0 0.00000
3 Al 8 Hc 0.0 0.0 1.00000 0.0 0.00000
4 Na 4 Na 0.0 0.0 1.00000 0.0 0.00000
4 Na 7 Cc -39919.3 0.0 1.00000 24320390.7 -0.01337
4 Na 8 Hc -14134.2 0.0 1.00000 3360532.4 -0.00473
7 Cc 7 Cc -209962.8 0.0 1.00000 228514809.7 -0.07029
7 Cc 8 Hc -67787.4 0.0 1.00000 32492457.2 -0.02270
8 Hc 8 Hc -23054.6 0.0 1.00000 4465856.2 -0.00772
Number of MC cycles: 1
Number of molecules: 297
Temperature [K]: 300.00000
External pressure [kPa]: 95.00000
Initial Energies for Box 1
Total molecules in this box 117
Molecules of type 1 : 1
Molecules of type 2 : 96
Molecules of type 3 : 20
total vibration -458252592.969 [K] -910646.81286 [kcal/mol]
regular -458252592.969 [K] -910646.81286 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 454881191.756 [K] 903947.11096 [kcal/mol]
regular 454881191.756 [K] 903947.11096 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion -577526956.750 [K] -1147670.71823 [kcal/mol]
regular -577526956.750 [K] -1147670.71823 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 118860394.198 [K] 236201.25846 [kcal/mol]
intramolecular -137153.648 [K] -272.55390 [kcal/mol]
2-body nonbond 118997547.846 [K] 236473.81236 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic 329965013.208 [K] 655711.70190 [kcal/mol]
real space 46177906.904 [K] 91765.46820 [kcal/mol]
intramolec. 53979605.134 [K] 107269.12652 [kcal/mol]
intermolec. -7801698.230 [K] -15503.65833 [kcal/mol]
self -75133962.227 [K] -149307.40009 [kcal/mol]
correction 358900015.279 [K] 713211.79643 [kcal/mol]
recip sum 21053.253 [K] 41.83736 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -132072950.5569 [K] -262457.459784 [kcal/mol]
Initial Energies for Box 2
Total molecules in this box 180
Molecules of type 1 : 0
Molecules of type 2 : 0
Molecules of type 3 : 180
total vibration 108139.082 [K] 214.89570 [kcal/mol]
regular 108139.082 [K] 214.89570 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 136467.399 [K] 271.19018 [kcal/mol]
regular 136467.399 [K] 271.19018 [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 -2258.056 [K] -4.48724 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -2258.056 [K] -4.48724 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic 5.528 [K] 0.01099 [kcal/mol]
real space 5.666 [K] 0.01126 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. 5.666 [K] 0.01126 [kcal/mol]
self -181239.329 [K] -360.16167 [kcal/mol]
correction 181238.221 [K] 360.15946 [kcal/mol]
recip sum 0.969 [K] 0.00193 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 242353.9530 [K] 481.609615 [kcal/mol]
initial virial pressure in box 1 = 0.00
initial virial pressure in box 2 = 607.73
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1 B: 1 -0.2428E+09 0.1481E+05 0.0 1 96 20
B: 2 0.2402E+06 0.1151E+07 607.7 0 0 180
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 24.55500 0.00000 0.00000
hmatrix(2,x) 0.00000 24.55500 0.00000
hmatrix(3,x) 0.00000 0.00000 24.55500
Box: 2
hmatrix(1,x) 104.78699 0.00000 0.00000
hmatrix(2,x) 0.00000 104.78699 0.00000
hmatrix(3,x) 0.00000 0.00000 104.78699
* 3D Volume Change Moves *
Box 1 Tries: 0 Acp. Ratio: 0.000 Max Disp.: 0.100E+01
Box 2 Tries: 1 Acp. Ratio: 1.000 Max Disp.: 0.501E+04
* Configurational-Bias SWAP Moves *
Molecule type: 1
Molecule type: 2
Molecule type: 3
From box 1 to box 1 Attempted: 7 Grown: 7 Accepted: 0
From box 2 to box 1 Attempted: 13 Grown: 13 Accepted: 1
From box 1 to box 2 Attempted: 6 Grown: 6 Accepted: 1
From box 2 to box 2 Attempted: 6 Grown: 6 Accepted: 2
* Configurational-Bias REGROWTH Moves *
Molecule type: 3 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
3 2 2 0 100.00 0.00
4 7 7 1 100.00 14.29
Molecule type: 3 Box: 2
Length Attempts Regrown Accepted %Regrown %Accep.
3 9 9 4 100.00 44.44
4 53 53 30 100.00 56.60
* Atom Translation Moves *
Molecule: 1 Box: 1 Attempts: 3. Accepted: 0. Accepted: 0.000 %
* COM Translation Moves *
Molecule: 3 Box: 1 Attempts: 7. Accepted: 7. Accepted: 100.000 %
Molecule: 3 Box: 2 Attempts: 82. Accepted: 76. Accepted: 92.683 %
* Rotation Moves *
Molecule: 3 Box: 1 Attempts: 11. Accepted: 4. Accepted: 36.364 %
Molecule: 3 Box: 2 Attempts: 90. Accepted: 89. Accepted: 98.889 %
Final Energies for Box 1
Total molecules in this box 117
Molecules of type 1 : 1
Molecules of type 2 : 96
Molecules of type 3 : 20
total vibration -458251210.383 [K] -910644.06536 [kcal/mol]
regular -458251210.383 [K] -910644.06536 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 454880973.684 [K] 903946.67760 [kcal/mol]
regular 454880973.684 [K] 903946.67760 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion -577526956.750 [K] -1147670.71823 [kcal/mol]
regular -577526956.750 [K] -1147670.71823 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 8099131.320 [K] 16094.72207 [kcal/mol]
intramolecular -137153.648 [K] -272.55390 [kcal/mol]
2-body nonbond 8236284.969 [K] 16367.27598 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic 329959540.588 [K] 655700.82662 [kcal/mol]
real space 46172458.088 [K] 91754.64022 [kcal/mol]
intramolec. 53979605.134 [K] 107269.12652 [kcal/mol]
intermolec. -7807147.046 [K] -15514.48630 [kcal/mol]
self -75133962.227 [K] -149307.40009 [kcal/mol]
correction 358900015.714 [K] 713211.79729 [kcal/mol]
recip sum 21029.013 [K] 41.78919 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -242838521.5405 [K] -482572.557305 [kcal/mol]
Final Energies for Box 2
Total molecules in this box 180
Molecules of type 1 : 0
Molecules of type 2 : 0
Molecules of type 3 : 180
total vibration 110670.526 [K] 219.92622 [kcal/mol]
regular 110670.526 [K] 219.92622 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 132420.854 [K] 263.14882 [kcal/mol]
regular 132420.854 [K] 263.14882 [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 -2944.456 [K] -5.85127 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -2944.456 [K] -5.85127 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic 5.478 [K] 0.01089 [kcal/mol]
real space 5.253 [K] 0.01044 [kcal/mol]
intramolec. 0.000 [K] 0.00000 [kcal/mol]
intermolec. 5.253 [K] 0.01044 [kcal/mol]
self -181377.944 [K] -360.43712 [kcal/mol]
correction 181376.838 [K] 360.43493 [kcal/mol]
recip sum 1.331 [K] 0.00264 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 240152.4015 [K] 477.234657 [kcal/mol]
Averages Units Type Box 1 Box 2
Volume nm^3 0.14805E+02 0.11509E+04
Volume^2 nm^6 0.21920E+03 0.13247E+07
Molecule Number 1 1.000 0.000
Molecule Number 2 96.000 0.000
Molecule Number 3 20.532 179.468
Molar Volume ml/mol 0.75859E+02 0.38620E+04
Specific Density g/ml 1.56648400 0.00415395
Number Density nm-3 1 0.06754 0.00000
Number Density nm-3 2 6.48413 0.00000
Number Density nm-3 3 1.38679 0.15593
Mole Fraction 1 0.0085085 0.0000000
Mole Fraction 2 0.8168137 0.0000000
Mole Fraction 3 0.1746779 1.0000000
Radius of Gyration A 1 0.0000000 0.0000000
Radius of Gyration A 2 0.0000000 0.0000000
Radius of Gyration A 3 0.5288422 0.5296584
Ideal Pressure kPa 0.32891E+05 0.64605E+03
Ideal p_i <N/V>kT kPa 1 0.27984E+03 0.00000E+00
Ideal p_i <N/V>kT kPa 2 0.26865E+05 0.00000E+00
Ideal p_i <N/V>kT kPa 3 0.57457E+04 0.64605E+03
-<dU/dV> kPa -.00000E+00 -.44180E+02
Thermodynamic Pressure kPa 0.32891E+05 0.60187E+03
Thermo p_i <x_1><p_t> kPa 1 0.27985E+03 0.00000E+00
Thermo p_i <x_1><p_t> kPa 2 0.26865E+05 0.00000E+00
Thermo p_i <x_1><p_t> kPa 3 0.57453E+04 0.60187E+03
Total Classical K -0.2357E+09 0.2401E+06
Inter vdw K 0.1536E+08 -0.2471E+04
Angle K 0.4549E+09 0.1337E+06
Torsion K -0.5775E+09 0.0000E+00
Intra vdw K -0.1372E+06 0.0000E+00
External Field K 0.0000E+00 0.0000E+00
Vibration K -0.4583E+09 0.1088E+06
Coulomb K 0.3300E+09 0.1277E+02
Tail vdw K 0.0000E+00 0.0000E+00
Solvation K 0.0000E+00 0.0000E+00
u (Density) K 3 -3215.974 -3871.576
u (NVT Insertion) K 3 9946.749 9603.740
u (NpT Insertion) K 3 9946.749 9603.833
u (Den. + NVT Insert) K 3 6730.775 5732.165
u (Den. + NpT Insert) K 3 6730.775 5732.257
u (Gibbs Total) K 3 6742.672 5733.289
G: Sum{<u_i><N_i>} kJ/mol 0.1151E+04 0.8555E+04
U kJ/mol -0.1960E+07 0.1996E+04
Please see towhee_citations for a list of suggested citations for this simulation
