MCCCS Towhee - Version 7.0.4 (September 18 2012)
Copyright (C) <2012> Marcus G. Martin
Code Contributors for 2012: Marcus G. Martin;
Copyright (C) <2011> Marcus G. Martin
Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
Copyright (C) <2010> Marcus G. Martin
Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2009> Marcus G. Martin
Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2008> Marcus G. Martin
Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
Copyright (C) <2007> Marcus G. Martin
Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
Copyright (C) <2006> Marcus G. Martin
Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
Copyright (C) <2005> Marcus G. Martin
Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
Copyright (C) <2004> Marcus G. Martin
Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
Copyright (C) <2003> Marcus G. Martin
Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
Copyright (C) <2002> Marcus G. Martin
Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
Copyright (C) <2000-2001> Marcus G. Martin
Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs
Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
See the MCCCS Towhee web site for more information and the users manual.
http://towhee.sourceforge.net
We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
-Department of Energy Industrial Technologies Program (MGM)
-National Science Foundation (JIS)
-Department of Energy Computational Science Graduate Fellowship (MGM,CDW)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
Reading from towhee_input file: towhee_input
in directory: /towheebase/Examples/Gibbs_Ensemble/Dubb_Zeolite/
inputformat: Towhee
ensemble: npt
temperature: 300.000
pressure: 95.0000
nmolty: 3
nmolectyp: 1 93 200
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: 10
pressurefreq: 20
trmaxdispfreq: 1000
volmaxdispfreq: 1000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Dubb2004
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
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: T
initboxtype: dimensions
initstyle Box: 1
coords coords none
initstyle Box: 2
none none full cbmc
Box: 1 initlattice: none none none
Box: 2 initlattice: none none simple cubic
Box: 1 initmol: 1 93 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
pmcell: 0.00000
pmcellpr: 0.00000 1.00000
rmcell: 1.00000
tacell: 0.500000
pm2boxrbswap: 0.00000
pm2rbswmt: 0.00000 0.00000 1.00000
pm2rbswpr: 1.00000
pm2boxcbswap: 0.500000E-01
pm2cbswmt: 0.00000 0.00000 1.00000
pm2cbswpr: 1.00000
pm1boxcbswap: 0.100000
pm1cbswmt: 0.00000 0.250000 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 0.200000 0.500000 1.00000
moltyp: 1 pmavb1ct: 0.330000 0.670000 1.000000
moltyp: 2 pmavb1ct: 0.330000 0.670000 1.000000
moltyp: 3 pmavb1ct: 0.330000 0.670000 1.000000
avb1rad: 5.00000
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 0.200000 0.500000 1.00000
moltyp: 1 pmavb2ct: 0.330000 0.670000 1.000000
moltyp: 2 pmavb2ct: 0.330000 0.670000 1.000000
moltyp: 3 pmavb2ct: 0.330000 0.670000 1.000000
avb2rad: 5.00000
pmavb3: 0.00000
pmavb3mt: 0.200000 0.500000 1.00000
moltyp: 1 pmavb3ct: 0.330000 0.670000 1.000000
moltyp: 2 pmavb3ct: 0.330000 0.670000 1.000000
moltyp: 3 pmavb3ct: 0.330000 0.670000 1.000000
avb3rad: 5.00000
pmcb: 0.330000
pmcbmt: 0.00000 0.00000 1.00000
pmall: 0.00000 0.00000 0.00000
pmback: 0.00000
pmbkmt: 0.00000 0.00000 1.00000
pmpivot: 0.00000
pmpivmt: 0.00000 0.00000 1.00000
pmconrot: 0.00000
pmcrmt: 0.00000 0.00000 1.00000
pmcrback: 0.00000
pmcrbmt: 0.00000 0.00000 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: 0.335000
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 10 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 Dubb2004 force field
charge_assignment: bond increment
Building the input file for molecule type: 1
unit: 1 name:O
unit: 2 name:O
unit: 3 name:O
unit: 4 name:O
unit: 5 name:O
unit: 6 name:O
unit: 7 name:O
unit: 8 name:O
unit: 9 name:O
unit: 10 name:O
unit: 11 name:O
unit: 12 name:O
unit: 13 name:O
unit: 14 name:O
unit: 15 name:O
unit: 16 name:O
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unit: 18 name:O
unit: 19 name:O
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unit: 21 name:O
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unit: 380 name:O
unit: 381 name:O
unit: 382 name:O
unit: 383 name:O
unit: 384 name:O
unit: 385 name:Si
unit: 386 name:Si
unit: 387 name:Si
unit: 388 name:Si
unit: 389 name:Si
unit: 390 name:Si
unit: 391 name:Si
unit: 392 name:Si
unit: 393 name:Si
unit: 394 name:Si
unit: 395 name:Si
unit: 396 name:Si
unit: 397 name:Si
unit: 398 name:Si
unit: 399 name:Si
unit: 400 name:Si
unit: 401 name:Si
unit: 402 name:Si
unit: 403 name:Si
unit: 404 name:Si
unit: 405 name:Si
unit: 406 name:Si
unit: 407 name:Si
unit: 408 name:Si
unit: 409 name:Si
unit: 410 name:Si
unit: 411 name:Si
unit: 412 name:Si
unit: 413 name:Si
unit: 414 name:Si
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unit: 417 name:Si
unit: 418 name:Si
unit: 419 name:Si
unit: 420 name:Si
unit: 421 name:Si
unit: 422 name:Si
unit: 423 name:Si
unit: 424 name:Si
unit: 425 name:Si
unit: 426 name:Si
unit: 427 name:Si
unit: 428 name:Si
unit: 429 name:Si
unit: 430 name:Si
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unit: 432 name:Si
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unit: 434 name:Si
unit: 435 name:Si
unit: 436 name:Si
unit: 437 name:Si
unit: 438 name:Si
unit: 439 name:Si
unit: 440 name:Si
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unit: 442 name:Si
unit: 443 name:Si
unit: 444 name:Si
unit: 445 name:Si
unit: 446 name:Si
unit: 447 name:Si
unit: 448 name:Si
unit: 449 name:Si
unit: 450 name:Si
unit: 451 name:Si
unit: 452 name:Si
unit: 453 name:Si
unit: 454 name:Si
unit: 455 name:Si
unit: 456 name:Si
unit: 457 name:Si
unit: 458 name:Si
unit: 459 name:Si
unit: 460 name:Si
unit: 461 name:Si
unit: 462 name:Si
unit: 463 name:Si
unit: 464 name:Si
unit: 465 name:Si
unit: 466 name:Si
unit: 467 name:Si
unit: 468 name:Si
unit: 469 name:Si
unit: 470 name:Si
unit: 471 name:Si
unit: 472 name:Si
unit: 473 name:Si
unit: 474 name:Si
unit: 475 name:Si
unit: 476 name:Si
unit: 477 name:Si
unit: 478 name:Si
unit: 479 name:Si
unit: 480 name:Si
unit: 481 name:Si
unit: 482 name:Si
unit: 483 name:Al
unit: 484 name:Al
unit: 485 name:Al
unit: 486 name:Al
unit: 487 name:Al
unit: 488 name:Si
unit: 489 name:Al
unit: 490 name:Al
unit: 491 name:Al
unit: 492 name:Al
unit: 493 name:Al
unit: 494 name:Al
unit: 495 name:Al
unit: 496 name:Al
unit: 497 name:Al
unit: 498 name:Al
unit: 499 name:Al
unit: 500 name:Al
unit: 501 name:Al
unit: 502 name:Al
unit: 503 name:Al
unit: 504 name:Al
unit: 505 name:Al
unit: 506 name:Al
unit: 507 name:Al
unit: 508 name:Al
unit: 509 name:Al
unit: 510 name:Al
unit: 511 name:Al
unit: 512 name:Al
unit: 513 name:Al
unit: 514 name:Al
unit: 515 name:Al
unit: 516 name:Al
unit: 517 name:Al
unit: 518 name:Al
unit: 519 name:Al
unit: 520 name:Al
unit: 521 name:Al
unit: 522 name:Al
unit: 523 name:Al
unit: 524 name:Al
unit: 525 name:Al
unit: 526 name:Al
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unit: 530 name:Al
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unit: 535 name:Al
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unit: 538 name:Al
unit: 539 name:Al
unit: 540 name:Al
unit: 541 name:Al
unit: 542 name:Al
unit: 543 name:Al
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unit: 545 name:Al
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unit: 547 name:Al
unit: 548 name:Al
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unit: 552 name:Al
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unit: 555 name:Al
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unit: 560 name:Al
unit: 561 name:Al
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unit: 563 name:Al
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unit: 565 name:Al
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unit: 568 name:Al
unit: 569 name:Al
unit: 570 name:Al
unit: 571 name:Al
unit: 572 name:Al
unit: 573 name:Al
unit: 574 name:Al
unit: 575 name:Al
unit: 576 name:Al
Charges assigned for Molecule Type: 1
Unit: 1 nbname: O Charge: -1.20000
Unit: 2 nbname: O Charge: -1.20000
Unit: 3 nbname: O Charge: -1.20000
Unit: 4 nbname: O Charge: -1.20000
Unit: 5 nbname: O Charge: -1.20000
Unit: 6 nbname: O Charge: -1.20000
Unit: 7 nbname: O Charge: -1.20000
Unit: 8 nbname: O Charge: -1.20000
Unit: 9 nbname: O Charge: -1.20000
Unit: 10 nbname: O Charge: -1.20000
Unit: 11 nbname: O Charge: -1.20000
Unit: 12 nbname: O Charge: -1.20000
Unit: 13 nbname: O Charge: -1.20000
Unit: 14 nbname: O Charge: -1.20000
Unit: 15 nbname: O Charge: -1.20000
Unit: 16 nbname: O Charge: -1.20000
Unit: 17 nbname: O Charge: -1.20000
Unit: 18 nbname: O Charge: -1.20000
Unit: 19 nbname: O Charge: -1.20000
Unit: 20 nbname: O Charge: -1.20000
Unit: 21 nbname: O Charge: -1.20000
Unit: 22 nbname: O Charge: -1.20000
Unit: 23 nbname: O Charge: -1.20000
Unit: 24 nbname: O Charge: -1.20000
Unit: 25 nbname: O Charge: -1.20000
Unit: 26 nbname: O Charge: -1.20000
Unit: 27 nbname: O Charge: -1.20000
Unit: 28 nbname: O Charge: -1.20000
Unit: 29 nbname: O Charge: -1.20000
Unit: 30 nbname: O Charge: -1.20000
Unit: 31 nbname: O Charge: -1.20000
Unit: 32 nbname: O Charge: -1.20000
Unit: 33 nbname: O Charge: -1.20000
Unit: 34 nbname: O Charge: -1.20000
Unit: 35 nbname: O Charge: -1.20000
Unit: 36 nbname: O Charge: -1.20000
Unit: 37 nbname: O Charge: -1.20000
Unit: 38 nbname: O Charge: -1.20000
Unit: 39 nbname: O Charge: -1.20000
Unit: 40 nbname: O Charge: -1.20000
Unit: 41 nbname: O Charge: -1.20000
Unit: 42 nbname: O Charge: -1.20000
Unit: 43 nbname: O Charge: -1.20000
Unit: 44 nbname: O Charge: -1.20000
Unit: 45 nbname: O Charge: -1.20000
Unit: 46 nbname: O Charge: -1.20000
Unit: 47 nbname: O Charge: -1.20000
Unit: 48 nbname: O Charge: -1.20000
Unit: 49 nbname: O Charge: -1.20000
Unit: 50 nbname: O Charge: -1.20000
Unit: 51 nbname: O Charge: -1.20000
Unit: 52 nbname: O Charge: -1.20000
Unit: 53 nbname: O Charge: -1.20000
Unit: 54 nbname: O Charge: -1.20000
Unit: 55 nbname: O Charge: -1.20000
Unit: 56 nbname: O Charge: -1.20000
Unit: 57 nbname: O Charge: -1.20000
Unit: 58 nbname: O Charge: -1.20000
Unit: 59 nbname: O Charge: -1.20000
Unit: 60 nbname: O Charge: -1.20000
Unit: 61 nbname: O Charge: -1.20000
Unit: 62 nbname: O Charge: -1.20000
Unit: 63 nbname: O Charge: -1.20000
Unit: 64 nbname: O Charge: -1.20000
Unit: 65 nbname: O Charge: -1.20000
Unit: 66 nbname: O Charge: -1.20000
Unit: 67 nbname: O Charge: -1.20000
Unit: 68 nbname: O Charge: -1.20000
Unit: 69 nbname: O Charge: -1.20000
Unit: 70 nbname: O Charge: -1.20000
Unit: 71 nbname: O Charge: -1.20000
Unit: 72 nbname: O Charge: -1.20000
Unit: 73 nbname: O Charge: -1.20000
Unit: 74 nbname: O Charge: -1.20000
Unit: 75 nbname: O Charge: -1.20000
Unit: 76 nbname: O Charge: -1.20000
Unit: 77 nbname: O Charge: -1.20000
Unit: 78 nbname: O Charge: -1.20000
Unit: 79 nbname: O Charge: -1.20000
Unit: 80 nbname: O Charge: -1.20000
Unit: 81 nbname: O Charge: -1.20000
Unit: 82 nbname: O Charge: -1.20000
Unit: 83 nbname: O Charge: -1.20000
Unit: 84 nbname: O Charge: -1.20000
Unit: 85 nbname: O Charge: -1.20000
Unit: 86 nbname: O Charge: -1.20000
Unit: 87 nbname: O Charge: -1.20000
Unit: 88 nbname: O Charge: -1.20000
Unit: 89 nbname: O Charge: -1.20000
Unit: 90 nbname: O Charge: -1.20000
Unit: 91 nbname: O Charge: -1.20000
Unit: 92 nbname: O Charge: -1.20000
Unit: 93 nbname: O Charge: -1.20000
Unit: 94 nbname: O Charge: -1.20000
Unit: 95 nbname: O Charge: -1.20000
Unit: 96 nbname: O Charge: -1.20000
Unit: 97 nbname: O Charge: -1.20000
Unit: 98 nbname: O Charge: -1.20000
Unit: 99 nbname: O Charge: -1.20000
Unit: 100 nbname: O Charge: -1.20000
Unit: 101 nbname: O Charge: -1.20000
Unit: 102 nbname: O Charge: -1.20000
Unit: 103 nbname: O Charge: -1.20000
Unit: 104 nbname: O Charge: -1.20000
Unit: 105 nbname: O Charge: -1.20000
Unit: 106 nbname: O Charge: -1.20000
Unit: 107 nbname: O Charge: -1.20000
Unit: 108 nbname: O Charge: -1.20000
Unit: 109 nbname: O Charge: -1.20000
Unit: 110 nbname: O Charge: -1.20000
Unit: 111 nbname: O Charge: -1.20000
Unit: 112 nbname: O Charge: -1.20000
Unit: 113 nbname: O Charge: -1.20000
Unit: 114 nbname: O Charge: -1.20000
Unit: 115 nbname: O Charge: -1.20000
Unit: 116 nbname: O Charge: -1.20000
Unit: 117 nbname: O Charge: -1.20000
Unit: 118 nbname: O Charge: -1.20000
Unit: 119 nbname: O Charge: -1.20000
Unit: 120 nbname: O Charge: -1.02500
Unit: 121 nbname: O Charge: -1.20000
Unit: 122 nbname: O Charge: -1.02500
Unit: 123 nbname: O Charge: -1.20000
Unit: 124 nbname: O Charge: -1.20000
Unit: 125 nbname: O Charge: -1.20000
Unit: 126 nbname: O Charge: -1.20000
Unit: 127 nbname: O Charge: -1.20000
Unit: 128 nbname: O Charge: -1.20000
Unit: 129 nbname: O Charge: -1.20000
Unit: 130 nbname: O Charge: -1.20000
Unit: 131 nbname: O Charge: -1.20000
Unit: 132 nbname: O Charge: -1.20000
Unit: 133 nbname: O Charge: -1.20000
Unit: 134 nbname: O Charge: -1.20000
Unit: 135 nbname: O Charge: -1.20000
Unit: 136 nbname: O Charge: -1.20000
Unit: 137 nbname: O Charge: -1.20000
Unit: 138 nbname: O Charge: -1.20000
Unit: 139 nbname: O Charge: -1.20000
Unit: 140 nbname: O Charge: -1.20000
Unit: 141 nbname: O Charge: -1.20000
Unit: 142 nbname: O Charge: -1.20000
Unit: 143 nbname: O Charge: -1.20000
Unit: 144 nbname: O Charge: -1.20000
Unit: 145 nbname: O Charge: -1.20000
Unit: 146 nbname: O Charge: -1.20000
Unit: 147 nbname: O Charge: -1.20000
Unit: 148 nbname: O Charge: -1.20000
Unit: 149 nbname: O Charge: -1.20000
Unit: 150 nbname: O Charge: -1.20000
Unit: 151 nbname: O Charge: -1.20000
Unit: 152 nbname: O Charge: -1.02500
Unit: 153 nbname: O Charge: -1.20000
Unit: 154 nbname: O Charge: -1.02500
Unit: 155 nbname: O Charge: -1.20000
Unit: 156 nbname: O Charge: -1.20000
Unit: 157 nbname: O Charge: -1.20000
Unit: 158 nbname: O Charge: -1.20000
Unit: 159 nbname: O Charge: -1.20000
Unit: 160 nbname: O Charge: -1.20000
Unit: 161 nbname: O Charge: -1.20000
Unit: 162 nbname: O Charge: -1.20000
Unit: 163 nbname: O Charge: -1.20000
Unit: 164 nbname: O Charge: -1.20000
Unit: 165 nbname: O Charge: -1.20000
Unit: 166 nbname: O Charge: -1.20000
Unit: 167 nbname: O Charge: -1.20000
Unit: 168 nbname: O Charge: -1.20000
Unit: 169 nbname: O Charge: -1.20000
Unit: 170 nbname: O Charge: -1.20000
Unit: 171 nbname: O Charge: -1.20000
Unit: 172 nbname: O Charge: -1.20000
Unit: 173 nbname: O Charge: -1.20000
Unit: 174 nbname: O Charge: -1.20000
Unit: 175 nbname: O Charge: -1.20000
Unit: 176 nbname: O Charge: -1.20000
Unit: 177 nbname: O Charge: -1.20000
Unit: 178 nbname: O Charge: -1.20000
Unit: 179 nbname: O Charge: -1.20000
Unit: 180 nbname: O Charge: -1.20000
Unit: 181 nbname: O Charge: -1.20000
Unit: 182 nbname: O Charge: -1.20000
Unit: 183 nbname: O Charge: -1.20000
Unit: 184 nbname: O Charge: -1.20000
Unit: 185 nbname: O Charge: -1.20000
Unit: 186 nbname: O Charge: -1.20000
Unit: 187 nbname: O Charge: -1.20000
Unit: 188 nbname: O Charge: -1.20000
Unit: 189 nbname: O Charge: -1.20000
Unit: 190 nbname: O Charge: -1.20000
Unit: 191 nbname: O Charge: -1.20000
Unit: 192 nbname: O Charge: -1.20000
Unit: 193 nbname: O Charge: -1.20000
Unit: 194 nbname: O Charge: -1.20000
Unit: 195 nbname: O Charge: -1.20000
Unit: 196 nbname: O Charge: -1.20000
Unit: 197 nbname: O Charge: -1.20000
Unit: 198 nbname: O Charge: -1.20000
Unit: 199 nbname: O Charge: -1.20000
Unit: 200 nbname: O Charge: -1.20000
Unit: 201 nbname: O Charge: -1.20000
Unit: 202 nbname: O Charge: -1.20000
Unit: 203 nbname: O Charge: -1.20000
Unit: 204 nbname: O Charge: -1.20000
Unit: 205 nbname: O Charge: -1.20000
Unit: 206 nbname: O Charge: -1.20000
Unit: 207 nbname: O Charge: -1.20000
Unit: 208 nbname: O Charge: -1.20000
Unit: 209 nbname: O Charge: -1.20000
Unit: 210 nbname: O Charge: -1.20000
Unit: 211 nbname: O Charge: -1.20000
Unit: 212 nbname: O Charge: -1.20000
Unit: 213 nbname: O Charge: -1.20000
Unit: 214 nbname: O Charge: -1.02500
Unit: 215 nbname: O Charge: -1.20000
Unit: 216 nbname: O Charge: -1.02500
Unit: 217 nbname: O Charge: -1.20000
Unit: 218 nbname: O Charge: -1.02500
Unit: 219 nbname: O Charge: -1.20000
Unit: 220 nbname: O Charge: -1.20000
Unit: 221 nbname: O Charge: -1.20000
Unit: 222 nbname: O Charge: -1.02500
Unit: 223 nbname: O Charge: -1.20000
Unit: 224 nbname: O Charge: -1.20000
Unit: 225 nbname: O Charge: -1.20000
Unit: 226 nbname: O Charge: -1.20000
Unit: 227 nbname: O Charge: -1.20000
Unit: 228 nbname: O Charge: -1.20000
Unit: 229 nbname: O Charge: -1.20000
Unit: 230 nbname: O Charge: -1.20000
Unit: 231 nbname: O Charge: -1.20000
Unit: 232 nbname: O Charge: -1.20000
Unit: 233 nbname: O Charge: -1.20000
Unit: 234 nbname: O Charge: -1.20000
Unit: 235 nbname: O Charge: -1.20000
Unit: 236 nbname: O Charge: -1.20000
Unit: 237 nbname: O Charge: -1.20000
Unit: 238 nbname: O Charge: -1.20000
Unit: 239 nbname: O Charge: -1.20000
Unit: 240 nbname: O Charge: -1.20000
Unit: 241 nbname: O Charge: -1.20000
Unit: 242 nbname: O Charge: -1.20000
Unit: 243 nbname: O Charge: -1.20000
Unit: 244 nbname: O Charge: -1.20000
Unit: 245 nbname: O Charge: -1.20000
Unit: 246 nbname: O Charge: -1.20000
Unit: 247 nbname: O Charge: -1.20000
Unit: 248 nbname: O Charge: -1.20000
Unit: 249 nbname: O Charge: -1.20000
Unit: 250 nbname: O Charge: -1.20000
Unit: 251 nbname: O Charge: -1.20000
Unit: 252 nbname: O Charge: -1.20000
Unit: 253 nbname: O Charge: -1.20000
Unit: 254 nbname: O Charge: -1.20000
Unit: 255 nbname: O Charge: -1.20000
Unit: 256 nbname: O Charge: -1.20000
Unit: 257 nbname: O Charge: -1.20000
Unit: 258 nbname: O Charge: -1.20000
Unit: 259 nbname: O Charge: -1.20000
Unit: 260 nbname: O Charge: -1.20000
Unit: 261 nbname: O Charge: -1.20000
Unit: 262 nbname: O Charge: -1.20000
Unit: 263 nbname: O Charge: -1.20000
Unit: 264 nbname: O Charge: -1.20000
Unit: 265 nbname: O Charge: -1.20000
Unit: 266 nbname: O Charge: -1.20000
Unit: 267 nbname: O Charge: -1.20000
Unit: 268 nbname: O Charge: -1.20000
Unit: 269 nbname: O Charge: -1.20000
Unit: 270 nbname: O Charge: -1.20000
Unit: 271 nbname: O Charge: -1.20000
Unit: 272 nbname: O Charge: -1.20000
Unit: 273 nbname: O Charge: -1.20000
Unit: 274 nbname: O Charge: -1.20000
Unit: 275 nbname: O Charge: -1.20000
Unit: 276 nbname: O Charge: -1.20000
Unit: 277 nbname: O Charge: -1.20000
Unit: 278 nbname: O Charge: -1.20000
Unit: 279 nbname: O Charge: -1.20000
Unit: 280 nbname: O Charge: -1.20000
Unit: 281 nbname: O Charge: -1.20000
Unit: 282 nbname: O Charge: -1.20000
Unit: 283 nbname: O Charge: -1.20000
Unit: 284 nbname: O Charge: -1.20000
Unit: 285 nbname: O Charge: -1.20000
Unit: 286 nbname: O Charge: -1.02500
Unit: 287 nbname: O Charge: -1.20000
Unit: 288 nbname: O Charge: -1.20000
Unit: 289 nbname: O Charge: -1.20000
Unit: 290 nbname: O Charge: -1.20000
Unit: 291 nbname: O Charge: -1.20000
Unit: 292 nbname: O Charge: -1.20000
Unit: 293 nbname: O Charge: -1.20000
Unit: 294 nbname: O Charge: -1.20000
Unit: 295 nbname: O Charge: -1.20000
Unit: 296 nbname: O Charge: -1.20000
Unit: 297 nbname: O Charge: -1.20000
Unit: 298 nbname: O Charge: -1.20000
Unit: 299 nbname: O Charge: -1.20000
Unit: 300 nbname: O Charge: -1.20000
Unit: 301 nbname: O Charge: -1.20000
Unit: 302 nbname: O Charge: -1.20000
Unit: 303 nbname: O Charge: -1.20000
Unit: 304 nbname: O Charge: -1.20000
Unit: 305 nbname: O Charge: -1.20000
Unit: 306 nbname: O Charge: -1.20000
Unit: 307 nbname: O Charge: -1.20000
Unit: 308 nbname: O Charge: -1.20000
Unit: 309 nbname: O Charge: -1.20000
Unit: 310 nbname: O Charge: -1.20000
Unit: 311 nbname: O Charge: -1.20000
Unit: 312 nbname: O Charge: -1.20000
Unit: 313 nbname: O Charge: -1.20000
Unit: 314 nbname: O Charge: -1.20000
Unit: 315 nbname: O Charge: -1.20000
Unit: 316 nbname: O Charge: -1.20000
Unit: 317 nbname: O Charge: -1.20000
Unit: 318 nbname: O Charge: -1.20000
Unit: 319 nbname: O Charge: -1.20000
Unit: 320 nbname: O Charge: -1.20000
Unit: 321 nbname: O Charge: -1.20000
Unit: 322 nbname: O Charge: -1.20000
Unit: 323 nbname: O Charge: -1.20000
Unit: 324 nbname: O Charge: -1.20000
Unit: 325 nbname: O Charge: -1.20000
Unit: 326 nbname: O Charge: -1.20000
Unit: 327 nbname: O Charge: -1.20000
Unit: 328 nbname: O Charge: -1.20000
Unit: 329 nbname: O Charge: -1.20000
Unit: 330 nbname: O Charge: -1.20000
Unit: 331 nbname: O Charge: -1.20000
Unit: 332 nbname: O Charge: -1.20000
Unit: 333 nbname: O Charge: -1.20000
Unit: 334 nbname: O Charge: -1.20000
Unit: 335 nbname: O Charge: -1.20000
Unit: 336 nbname: O Charge: -1.20000
Unit: 337 nbname: O Charge: -1.20000
Unit: 338 nbname: O Charge: -1.20000
Unit: 339 nbname: O Charge: -1.20000
Unit: 340 nbname: O Charge: -1.20000
Unit: 341 nbname: O Charge: -1.20000
Unit: 342 nbname: O Charge: -1.20000
Unit: 343 nbname: O Charge: -1.20000
Unit: 344 nbname: O Charge: -1.20000
Unit: 345 nbname: O Charge: -1.20000
Unit: 346 nbname: O Charge: -1.20000
Unit: 347 nbname: O Charge: -1.20000
Unit: 348 nbname: O Charge: -1.20000
Unit: 349 nbname: O Charge: -1.20000
Unit: 350 nbname: O Charge: -1.20000
Unit: 351 nbname: O Charge: -1.20000
Unit: 352 nbname: O Charge: -1.20000
Unit: 353 nbname: O Charge: -1.20000
Unit: 354 nbname: O Charge: -1.20000
Unit: 355 nbname: O Charge: -1.20000
Unit: 356 nbname: O Charge: -1.20000
Unit: 357 nbname: O Charge: -1.20000
Unit: 358 nbname: O Charge: -1.20000
Unit: 359 nbname: O Charge: -1.20000
Unit: 360 nbname: O Charge: -1.20000
Unit: 361 nbname: O Charge: -1.20000
Unit: 362 nbname: O Charge: -1.20000
Unit: 363 nbname: O Charge: -1.20000
Unit: 364 nbname: O Charge: -1.20000
Unit: 365 nbname: O Charge: -1.20000
Unit: 366 nbname: O Charge: -1.20000
Unit: 367 nbname: O Charge: -1.20000
Unit: 368 nbname: O Charge: -1.20000
Unit: 369 nbname: O Charge: -1.20000
Unit: 370 nbname: O Charge: -1.20000
Unit: 371 nbname: O Charge: -1.20000
Unit: 372 nbname: O Charge: -1.20000
Unit: 373 nbname: O Charge: -1.20000
Unit: 374 nbname: O Charge: -1.02500
Unit: 375 nbname: O Charge: -1.20000
Unit: 376 nbname: O Charge: -1.20000
Unit: 377 nbname: O Charge: -1.20000
Unit: 378 nbname: O Charge: -1.20000
Unit: 379 nbname: O Charge: -1.02500
Unit: 380 nbname: O Charge: -1.20000
Unit: 381 nbname: O Charge: -1.20000
Unit: 382 nbname: O Charge: -1.20000
Unit: 383 nbname: O Charge: -1.20000
Unit: 384 nbname: O Charge: -1.02500
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Unit: 386 nbname: Si Charge: 2.05000
Unit: 387 nbname: Si Charge: 2.05000
Unit: 388 nbname: Si Charge: 2.05000
Unit: 389 nbname: Si Charge: 2.05000
Unit: 390 nbname: Si Charge: 2.05000
Unit: 391 nbname: Si Charge: 2.05000
Unit: 392 nbname: Si Charge: 2.05000
Unit: 393 nbname: Si Charge: 2.05000
Unit: 394 nbname: Si Charge: 2.05000
Unit: 395 nbname: Si Charge: 2.05000
Unit: 396 nbname: Si Charge: 2.05000
Unit: 397 nbname: Si Charge: 2.05000
Unit: 398 nbname: Si Charge: 2.05000
Unit: 399 nbname: Si Charge: 2.05000
Unit: 400 nbname: Si Charge: 2.05000
Unit: 401 nbname: Si Charge: 2.05000
Unit: 402 nbname: Si Charge: 2.05000
Unit: 403 nbname: Si Charge: 2.05000
Unit: 404 nbname: Si Charge: 2.05000
Unit: 405 nbname: Si Charge: 2.05000
Unit: 406 nbname: Si Charge: 2.05000
Unit: 407 nbname: Si Charge: 2.05000
Unit: 408 nbname: Si Charge: 2.05000
Unit: 409 nbname: Si Charge: 2.05000
Unit: 410 nbname: Si Charge: 2.05000
Unit: 411 nbname: Si Charge: 2.05000
Unit: 412 nbname: Si Charge: 2.05000
Unit: 413 nbname: Si Charge: 2.05000
Unit: 414 nbname: Si Charge: 2.05000
Unit: 415 nbname: Si Charge: 2.05000
Unit: 416 nbname: Si Charge: 2.05000
Unit: 417 nbname: Si Charge: 2.05000
Unit: 418 nbname: Si Charge: 2.05000
Unit: 419 nbname: Si Charge: 2.05000
Unit: 420 nbname: Si Charge: 2.05000
Unit: 421 nbname: Si Charge: 2.05000
Unit: 422 nbname: Si Charge: 2.05000
Unit: 423 nbname: Si Charge: 2.05000
Unit: 424 nbname: Si Charge: 2.05000
Unit: 425 nbname: Si Charge: 2.05000
Unit: 426 nbname: Si Charge: 2.05000
Unit: 427 nbname: Si Charge: 2.05000
Unit: 428 nbname: Si Charge: 2.05000
Unit: 429 nbname: Si Charge: 2.05000
Unit: 430 nbname: Si Charge: 2.05000
Unit: 431 nbname: Si Charge: 2.05000
Unit: 432 nbname: Si Charge: 2.05000
Unit: 433 nbname: Si Charge: 2.05000
Unit: 434 nbname: Si Charge: 2.05000
Unit: 435 nbname: Si Charge: 2.05000
Unit: 436 nbname: Si Charge: 2.05000
Unit: 437 nbname: Si Charge: 2.05000
Unit: 438 nbname: Si Charge: 2.05000
Unit: 439 nbname: Si Charge: 2.05000
Unit: 440 nbname: Si Charge: 2.05000
Unit: 441 nbname: Si Charge: 2.05000
Unit: 442 nbname: Si Charge: 2.05000
Unit: 443 nbname: Si Charge: 2.05000
Unit: 444 nbname: Si Charge: 2.05000
Unit: 445 nbname: Si Charge: 2.05000
Unit: 446 nbname: Si Charge: 2.05000
Unit: 447 nbname: Si Charge: 2.05000
Unit: 448 nbname: Si Charge: 2.05000
Unit: 449 nbname: Si Charge: 2.05000
Unit: 450 nbname: Si Charge: 2.05000
Unit: 451 nbname: Si Charge: 2.05000
Unit: 452 nbname: Si Charge: 2.05000
Unit: 453 nbname: Si Charge: 2.05000
Unit: 454 nbname: Si Charge: 2.05000
Unit: 455 nbname: Si Charge: 2.05000
Unit: 456 nbname: Si Charge: 2.05000
Unit: 457 nbname: Si Charge: 2.05000
Unit: 458 nbname: Si Charge: 2.05000
Unit: 459 nbname: Si Charge: 2.05000
Unit: 460 nbname: Si Charge: 2.05000
Unit: 461 nbname: Si Charge: 2.05000
Unit: 462 nbname: Si Charge: 2.05000
Unit: 463 nbname: Si Charge: 2.05000
Unit: 464 nbname: Si Charge: 2.05000
Unit: 465 nbname: Si Charge: 2.05000
Unit: 466 nbname: Si Charge: 2.05000
Unit: 467 nbname: Si Charge: 2.05000
Unit: 468 nbname: Si Charge: 2.05000
Unit: 469 nbname: Si Charge: 2.05000
Unit: 470 nbname: Si Charge: 2.05000
Unit: 471 nbname: Si Charge: 2.05000
Unit: 472 nbname: Si Charge: 2.05000
Unit: 473 nbname: Si Charge: 2.05000
Unit: 474 nbname: Si Charge: 2.05000
Unit: 475 nbname: Si Charge: 2.05000
Unit: 476 nbname: Si Charge: 2.05000
Unit: 477 nbname: Si Charge: 2.05000
Unit: 478 nbname: Si Charge: 2.05000
Unit: 479 nbname: Si Charge: 2.05000
Unit: 480 nbname: Si Charge: 2.05000
Unit: 481 nbname: Si Charge: 2.05000
Unit: 482 nbname: Si Charge: 2.05000
Unit: 483 nbname: Al Charge: 1.75000
Unit: 484 nbname: Al Charge: 1.75000
Unit: 485 nbname: Al Charge: 1.75000
Unit: 486 nbname: Al Charge: 1.75000
Unit: 487 nbname: Al Charge: 1.75000
Unit: 488 nbname: Si Charge: 2.05000
Unit: 489 nbname: Al Charge: 1.75000
Unit: 490 nbname: Al Charge: 1.75000
Unit: 491 nbname: Al Charge: 1.75000
Unit: 492 nbname: Al Charge: 1.75000
Unit: 493 nbname: Al Charge: 1.75000
Unit: 494 nbname: Al Charge: 1.75000
Unit: 495 nbname: Al Charge: 1.75000
Unit: 496 nbname: Al Charge: 1.75000
Unit: 497 nbname: Al Charge: 1.75000
Unit: 498 nbname: Al Charge: 1.75000
Unit: 499 nbname: Al Charge: 1.75000
Unit: 500 nbname: Al Charge: 1.75000
Unit: 501 nbname: Al Charge: 1.75000
Unit: 502 nbname: Al Charge: 1.75000
Unit: 503 nbname: Al Charge: 1.75000
Unit: 504 nbname: Al Charge: 1.75000
Unit: 505 nbname: Al Charge: 1.75000
Unit: 506 nbname: Al Charge: 1.75000
Unit: 507 nbname: Al Charge: 1.75000
Unit: 508 nbname: Al Charge: 1.75000
Unit: 509 nbname: Al Charge: 1.75000
Unit: 510 nbname: Al Charge: 1.75000
Unit: 511 nbname: Al Charge: 1.75000
Unit: 512 nbname: Al Charge: 1.75000
Unit: 513 nbname: Al Charge: 1.75000
Unit: 514 nbname: Al Charge: 1.75000
Unit: 515 nbname: Al Charge: 1.75000
Unit: 516 nbname: Al Charge: 1.75000
Unit: 517 nbname: Al Charge: 1.75000
Unit: 518 nbname: Al Charge: 1.75000
Unit: 519 nbname: Al Charge: 1.75000
Unit: 520 nbname: Al Charge: 1.75000
Unit: 521 nbname: Al Charge: 1.75000
Unit: 522 nbname: Al Charge: 1.75000
Unit: 523 nbname: Al Charge: 1.75000
Unit: 524 nbname: Al Charge: 1.75000
Unit: 525 nbname: Al Charge: 1.75000
Unit: 526 nbname: Al Charge: 1.75000
Unit: 527 nbname: Al Charge: 1.75000
Unit: 528 nbname: Al Charge: 1.75000
Unit: 529 nbname: Al Charge: 1.75000
Unit: 530 nbname: Al Charge: 1.75000
Unit: 531 nbname: Al Charge: 1.75000
Unit: 532 nbname: Al Charge: 1.75000
Unit: 533 nbname: Al Charge: 1.75000
Unit: 534 nbname: Al Charge: 1.75000
Unit: 535 nbname: Al Charge: 1.75000
Unit: 536 nbname: Al Charge: 1.75000
Unit: 537 nbname: Al Charge: 1.75000
Unit: 538 nbname: Al Charge: 1.75000
Unit: 539 nbname: Al Charge: 1.75000
Unit: 540 nbname: Al Charge: 1.75000
Unit: 541 nbname: Al Charge: 1.75000
Unit: 542 nbname: Al Charge: 1.75000
Unit: 543 nbname: Al Charge: 1.75000
Unit: 544 nbname: Al Charge: 1.75000
Unit: 545 nbname: Al Charge: 1.75000
Unit: 546 nbname: Al Charge: 1.75000
Unit: 547 nbname: Al Charge: 1.75000
Unit: 548 nbname: Al Charge: 1.75000
Unit: 549 nbname: Al Charge: 1.75000
Unit: 550 nbname: Al Charge: 1.75000
Unit: 551 nbname: Al Charge: 1.75000
Unit: 552 nbname: Al Charge: 1.75000
Unit: 553 nbname: Al Charge: 1.75000
Unit: 554 nbname: Al Charge: 1.75000
Unit: 555 nbname: Al Charge: 1.75000
Unit: 556 nbname: Al Charge: 1.75000
Unit: 557 nbname: Al Charge: 1.75000
Unit: 558 nbname: Al Charge: 1.75000
Unit: 559 nbname: Al Charge: 1.75000
Unit: 560 nbname: Al Charge: 1.75000
Unit: 561 nbname: Al Charge: 1.75000
Unit: 562 nbname: Al Charge: 1.75000
Unit: 563 nbname: Al Charge: 1.75000
Unit: 564 nbname: Al Charge: 1.75000
Unit: 565 nbname: Al Charge: 1.75000
Unit: 566 nbname: Al Charge: 1.75000
Unit: 567 nbname: Al Charge: 1.75000
Unit: 568 nbname: Al Charge: 1.75000
Unit: 569 nbname: Al Charge: 1.75000
Unit: 570 nbname: Al Charge: 1.75000
Unit: 571 nbname: Al Charge: 1.75000
Unit: 572 nbname: Al Charge: 1.75000
Unit: 573 nbname: Al Charge: 1.75000
Unit: 574 nbname: Al Charge: 1.75000
Unit: 575 nbname: Al Charge: 1.75000
Unit: 576 nbname: Al Charge: 1.75000
Total charge for Molecule Type: 1 is: -93.00000
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the Dubb2004 force field
charge_assignment: bond increment
Building the input file for molecule type: 2
unit: 1 name:Na
Charges assigned for Molecule Type: 2
Unit: 1 nbname: Na Charge: 1.00000
Total charge for Molecule Type: 2 is: 1.00000
input_style: basic connectivity map
nunit: 5
nmaxcbmc: 5
lpdbnames: F
using the Dubb2004 force field
charge_assignment: bond increment
Building the input file for molecule type: 3
unit: 1 name:CH3
unit: 2 name:CH2
unit: 3 name:CH2
unit: 4 name:CH2
unit: 5 name:CH3
Charges assigned for Molecule Type: 3
Unit: 1 nbname: CH3 Charge: 0.00000
Unit: 2 nbname: CH2 Charge: 0.00000
Unit: 3 nbname: CH2 Charge: 0.00000
Unit: 4 nbname: CH2 Charge: 0.00000
Unit: 5 nbname: CH3 Charge: 0.00000
Total charge for Molecule Type: 3 is: 0.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 2
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 -93.00000
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: 1 Style: Standard Harmonic Length: 1.5400 Constant: 48250.0
Type: 2 Style: No Interactions
Angle Types
Type: 1 Style: Harmonic Cosine Angle: 114.000 Constant: 31250.0
Type: 2 Style: No Interaction
Torsion Types
Type: 1 Style: Cosine Power Series Sum x=1,Ntor a(x) Cos(phi)^x
Ntor: 5
a(0): 1204.65
a(1): 1947.74
a(2): -357.845
a(3): -1944.67
a(4): 715.690
a(5): -1565.57
Type: 5 Style: Dubb2004 Nonbonded terms only
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 11433.4560 g/mol
Molecular mass for molecule type 2 is 22.9900 g/mol
Molecular mass for molecule type 3 is 72.0998 g/mol
Calling initconf
Selected random number generator DX-1597-2-7 and single integer seed 1302002
Testing random number generator using the single integer seed
0.812479 0.687663 0.080298 0.200888 0.516914
10 million RNG sum (approximately 5 million): 4999978.2264809748
Box idim hinverse: 1 1 0.04072 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.04072 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.04072
Box idim hinverse: 2 1 0.01429 0.00000 0.00000
Box idim hinverse: 2 2 0.00000 0.01429 0.00000
Box idim hinverse: 2 3 0.00000 0.00000 0.01429
Box: 1 Initial calp: 0.22806
Box: 1 Initial kmax: 5
Box: 2 Initial calp: 0.08000
Box: 2 Initial kmax: 5
INITCONF: building template for molecule type: 3
Initial Structure Growth Trial: 1
Finished initconf
initial readtowhee
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
1 O 1 O 0.0000 0.0000 0.0000 0.0000 0.0000
1 O 3 CH3 3.4800 93.0000 -0.2211 0.0000 0.0000
1 O 4 CH2 3.5800 60.5000 -0.1705 0.0000 0.0000
1 O 7 Na 3.4000 23.0000 -0.0476 0.0000 0.0000
1 O 8 Al 0.0000 0.0000 0.0000 0.0000 0.0000
1 O 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
3 CH3 3 CH3 3.7600 108.0000 -0.4084 0.0000 0.0000
3 CH3 4 CH2 3.8600 77.7700 -0.3442 0.0000 0.0000
3 CH3 7 Na 2.6500 443.7300 -0.2058 0.0000 0.0000
3 CH3 8 Al 0.0000 0.0000 0.0000 0.0000 0.0000
3 CH3 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
4 CH2 4 CH2 3.9600 56.0000 -0.2889 0.0000 0.0000
4 CH2 7 Na 2.9500 310.0000 -0.2736 0.0000 0.0000
4 CH2 8 Al 0.0000 0.0000 0.0000 0.0000 0.0000
4 CH2 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
7 Na 7 Na 2.1600 124.4000 -0.0169 0.0000 0.0000
7 Na 8 Al 0.0000 0.0000 0.0000 0.0000 0.0000
7 Na 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
8 Al 8 Al 0.0000 0.0000 0.0000 0.0000 0.0000
8 Al 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
9 Si 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
Number of MC cycles: 1
Number of molecules: 294
Temperature [K]: 300.00000
External pressure [kPa]: 95.00000
Initial Energies for Box 1
Total molecules in this box 94
Molecules of type 1 : 1
Molecules of type 2 : 93
Molecules of type 3 : 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 1478913.350 [K] 2938.92004 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 1478913.350 [K] 2938.92004 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic 119823367.624 [K] 238114.89451 [kcal/mol]
real space 15064272.644 [K] 29935.96126 [kcal/mol]
intramolec. 21216008.194 [K] 42160.78761 [kcal/mol]
intermolec. -6151735.549 [K] -12224.82635 [kcal/mol]
self -28856897.043 [K] -57344.88298 [kcal/mol]
correction 133529947.207 [K] 265352.82661 [kcal/mol]
recip sum 86044.815 [K] 170.98962 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 121302280.9745 [K] 241053.814549 [kcal/mol]
Initial Energies for Box 2
Total molecules in this box 200
Molecules of type 1 : 0
Molecules of type 2 : 0
Molecules of type 3 : 200
total vibration 80986.510 [K] 160.93768 [kcal/mol]
regular 80986.510 [K] 160.93768 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 103126.571 [K] 204.93476 [kcal/mol]
regular 103126.571 [K] 204.93476 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 166800.548 [K] 331.46869 [kcal/mol]
regular 166800.548 [K] 331.46869 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 119462.456 [K] 237.39769 [kcal/mol]
intramolecular 122146.025 [K] 242.73052 [kcal/mol]
2-body nonbond -2683.569 [K] -5.33283 [kcal/mol]
3-body nonbond 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 470376.0856 [K] 934.738809 [kcal/mol]
initial virial pressure in box 1 = 0.00
initial virial pressure in box 2 = 1900.37
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1 B: 1 0.1213E+09 0.1481E+05 0.0 1 93 5
B: 2 0.4261E+06 0.3430E+06 1900.4 0 0 195
+++++ 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) 70.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 70.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 70.00000
* 3D Volume Change Moves *
Box 1 Tries: 0 Acp. Ratio: 0.000 Max Disp.: 0.100E+00
Box 2 Tries: 3 Acp. Ratio: 1.000 Max Disp.: 0.100E+00
* Configurational-Bias SWAP Moves *
Molecule type: 1
Molecule type: 2
From box 1 to box 1 Attempted: 5 Grown: 5 Accepted: 0
Molecule type: 3
From box 1 to box 1 Attempted: 9 Grown: 9 Accepted: 2
From box 2 to box 1 Attempted: 8 Grown: 8 Accepted: 5
From box 1 to box 2 Attempted: 5 Grown: 5 Accepted: 0
From box 2 to box 2 Attempted: 9 Grown: 9 Accepted: 9
* Configurational-Bias REGROWTH Moves *
Molecule type: 3 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
3 1 1 0 100.00 0.00
Molecule type: 3 Box: 2
Length Attempts Regrown Accepted %Regrown %Accep.
1 25 25 19 100.00 76.00
2 10 10 5 100.00 50.00
3 10 10 7 100.00 70.00
4 25 25 19 100.00 76.00
* COM Translation Moves *
Molecule: 3 Box: 1 Attempts: 2. Accepted: 1. Accepted: 50.000 %
Molecule: 3 Box: 2 Attempts: 90. Accepted: 88. Accepted: 97.778 %
* Rotation Moves *
Molecule: 3 Box: 2 Attempts: 92. Accepted: 92. Accepted: 100.000 %
Final Energies for Box 1
Total molecules in this box 99
Molecules of type 1 : 1
Molecules of type 2 : 93
Molecules of type 3 : 5
total vibration 3533.340 [K] 7.02151 [kcal/mol]
regular 3533.340 [K] 7.02151 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 1747.980 [K] 3.47361 [kcal/mol]
regular 1747.980 [K] 3.47361 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 4503.494 [K] 8.94941 [kcal/mol]
regular 4503.494 [K] 8.94941 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 1449433.420 [K] 2880.33706 [kcal/mol]
intramolecular -374.016 [K] -0.74325 [kcal/mol]
2-body nonbond 1449807.437 [K] 2881.08031 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic 119823367.624 [K] 238114.89451 [kcal/mol]
real space 15064272.644 [K] 29935.96126 [kcal/mol]
intramolec. 21216008.194 [K] 42160.78761 [kcal/mol]
intermolec. -6151735.549 [K] -12224.82635 [kcal/mol]
self -28856897.043 [K] -57344.88298 [kcal/mol]
correction 133529947.207 [K] 265352.82661 [kcal/mol]
recip sum 86044.815 [K] 170.98962 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 121282585.8584 [K] 241014.676102 [kcal/mol]
Final Energies for Box 2
Total molecules in this box 195
Molecules of type 1 : 0
Molecules of type 2 : 0
Molecules of type 3 : 195
total vibration 82228.039 [K] 163.40486 [kcal/mol]
regular 82228.039 [K] 163.40486 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 98344.308 [K] 195.43137 [kcal/mol]
regular 98344.308 [K] 195.43137 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 163328.866 [K] 324.56971 [kcal/mol]
regular 163328.866 [K] 324.56971 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 82173.674 [K] 163.29683 [kcal/mol]
intramolecular 89456.786 [K] 177.76994 [kcal/mol]
2-body nonbond -7283.113 [K] -14.47312 [kcal/mol]
3-body nonbond 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 426074.8874 [K] 846.702767 [kcal/mol]
Averages Units Type Box 1 Box 2
Volume nm^3 0.14805E+02 0.34300E+03
Volume^2 nm^6 0.21920E+03 0.11765E+06
Molecule Number 1 1.000 0.000
Molecule Number 2 93.000 0.000
Molecule Number 3 2.459 197.541
Molar Volume ml/mol 0.92432E+02 0.10456E+04
Specific Density g/ml 1.54206263 0.06895294
Number Density nm-3 1 0.06754 0.00000
Number Density nm-3 2 6.28150 0.00000
Number Density nm-3 3 0.16610 0.57592
Mole Fraction 1 0.0103694 0.0000000
Mole Fraction 2 0.9643498 0.0000000
Mole Fraction 3 0.0252809 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 1.6956734 1.5539055
Ideal Pressure kPa 0.26993E+05 0.23861E+04
Ideal p_i <N/V>kT kPa 1 0.27984E+03 0.00000E+00
Ideal p_i <N/V>kT kPa 2 0.26025E+05 0.00000E+00
Ideal p_i <N/V>kT kPa 3 0.68819E+03 0.23861E+04
-<dU/dV> kPa -.00000E+00 -.71629E+03
Thermodynamic Pressure kPa 0.26993E+05 0.16699E+04
Thermo p_i <x_1><p_t> kPa 1 0.27990E+03 0.00000E+00
Thermo p_i <x_1><p_t> kPa 2 0.26031E+05 0.00000E+00
Thermo p_i <x_1><p_t> kPa 3 0.68242E+03 0.16699E+04
Total Classical K 0.1213E+09 0.4445E+06
Inter vdw K 0.1466E+07 -0.5893E+04
Angle K 0.1080E+04 0.9998E+05
Torsion K 0.2074E+04 0.1651E+06
Intra vdw K -0.1246E+03 0.1035E+06
External Field K 0.0000E+00 0.0000E+00
Vibration K 0.1668E+04 0.8181E+05
Coulomb K 0.1198E+09 0.0000E+00
Tail vdw K 0.0000E+00 0.0000E+00
Solvation K 0.0000E+00 0.0000E+00
u (Density) K 3 -4528.882 -4155.869
u (NVT Insertion) K 3 2997.403 7602.995
u (NpT Insertion) K 3 2997.403 7602.995
u (Den. + NVT Insert) K 3 -1531.479 3447.126
u (Den. + NpT Insert) K 3 -1531.479 3447.126
u (Gibbs Total) K 3 -1573.447 3446.653
G: Sum{<u_i><N_i>} kJ/mol -0.3217E+02 0.5661E+04
U kJ/mol 0.1008E+07 0.3695E+04
Please see towhee_citations for a list of suggested citations for this simulation
