 MCCCS Towhee - Version 6.2.15 (February 02 2011)
 Copyright (C) <2011> Marcus G. Martin
 Code Contributors for 2011: Marcus G. Martin;
 Copyright (C) <2010> Marcus G. Martin
 Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2009> Marcus G. Martin
 Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2008> Marcus G. Martin
 Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
 Copyright (C) <2007> Marcus G. Martin
 Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
 Copyright (C) <2006> Marcus G. Martin
 Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
 Copyright (C) <2005> Marcus G. Martin
 Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
 Copyright (C) <2004> Marcus G. Martin
 Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
 Copyright (C) <2003> Marcus G. Martin
 Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
 Copyright (C) <2002> Marcus G. Martin
 Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
 Copyright (C) <2000-2001> Marcus G. Martin
 Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
 Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs

 Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
 See the MCCCS Towhee web site for more information and the users manual.
 http://towhee.sourceforge.net

 We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
 -Department of Energy Industrial Technologies Program (MGM)
 -National Science Foundation (JIS)
 -Department of Energy Computational Science Graduate Fellowship (MGM,CDW)

 This program is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
 the Free Software Foundation; either version 2 of the License, or
 (at your option) any later version.
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 GNU General Public License for more details.

 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

 Reading from towhee_input file: towhee_input                                                                                        
 in directory: current directory
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  250.000    
 nmolty:            1
 nmolectyp:          333
 numboxes:            2
 stepstyle: cycles  
 nstep:            1
 printfreq:         1000
 blocksize:         2000
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:           10
 pressurefreq:           20
 trmaxdispfreq:          100
 volmaxdispfreq:          100
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_EPM                                                               
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Geometric                     
 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
 Geometric Mixing rules
 Geometric mean of all nonbond coefficients
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
initstyle Box:    2
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:       200
Box:  2 initmol:       133
Box:  1 inix,iniy,iniz:         8          8          8
Box:  2 inix,iniy,iniz:         5          5          6
Box idim hmatrix:    1 1   24.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   24.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   24.00000
Box idim hmatrix:    2 1   55.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000   55.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000   55.00000
itest:  1 pairbox:  1   2
 pmvol: 0.200000E-02
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pmcell:  0.00000    
 pmcellpr:  1.00000    
pairbox: 1  2 pmcellpt: 0.500000
 rmcell:  1.00000    
 tacell: 0.500000    
 pm2boxrbswap:  0.00000    
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm2boxcbswap: 0.500000E-01
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1: 0.600000E-01
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  8.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  8.00000    
 pmcb: 0.100000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmback:  0.00000    
 pmbkmt:  1.00000    
 pmpivot:  0.00000    
 pmpivmt:  1.00000    
 pmconrot:  0.00000    
 pmcrmt:  1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  1.00000    
 pmplane:  0.00000    
 pmplanebox: 0.500000     1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox: 0.500000     1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.550000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000E-01
 tarot: 0.500000    
cbmc_formulation: Martin and Frischknecht 2006                                
 Coupled to pre-nonbond formulation from
 M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: Martin and Frischknecht       
 input_style: basic connectivity map                            
 nunit:            3
 nmaxcbmc:            3
 lpdbnames:  F
   using the EPM        force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     1
unit:    1 name:O_EPM2    
unit:    2 name:C_EPM2    
unit:    3 name:O_EPM2    
Charges assigned for Molecule Type:    1
Unit:    1 nbname: O_EPM2     Charge:   -0.32560
Unit:    2 nbname: C_EPM2     Charge:    0.65120
Unit:    3 nbname: O_EPM2     Charge:   -0.32560
Total charge for Molecule Type:    1 is:    0.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
 Determining cyclic subunits for molecule type          1
Default total charge on molecule   1 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      2 Style: Fixed  Length: 1.1490
Angle Types
Type:   3 Style: Standard Harmonic  Angle:    180.000 Constant:    74327.9
Torsion Types
   No Torsion Types
Improper Torsion Types
   No Improper Types
 Canonical 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    44.0090 g/mol
 Calling initconf
 RANLUX LUXURY LEVEL SET BY RLUXGO : 3     P= 223
 RANLUX INITIALIZED BY RLUXGO FROM SEEDS     1302002           0           0
 Testing random number generator
    0.354084  0.719681  0.403250  0.706761  0.174308
Box idim hinverse:    1 1    0.04167    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.04167    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.04167
Box idim hinverse:    2 1    0.01818    0.00000    0.00000
Box idim hinverse:    2 2    0.00000    0.01818    0.00000
Box idim hinverse:    2 3    0.00000    0.00000    0.01818
Box:     1 Initial calp:    0.23333
Box:     1 Initial kmax:     5
Box:     2 Initial calp:    0.10182
Box:     2 Initial kmax:     5
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with tail corrections
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)         sigma    epsilon      shift     1-4sig     1-4eps
   5 C_EPM2        5 C_EPM2         2.7570    28.1290     0.0000     0.0000     0.0000
   5 C_EPM2        6 O_EPM2         2.8917    47.5876     0.0000     0.0000     0.0000
   6 O_EPM2        6 O_EPM2         3.0330    80.5070     0.0000     0.0000     0.0000

Number of MC cycles:                    1
Number of molecules:                  333
Temperature [K]:       250.00000

Initial Energies for Box     1
Total molecules in this box        200
Molecules of type   1 :        200
 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            43328.348 [K]        86.10278 [kcal/mol]
    regular             43328.348 [K]        86.10278 [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       17405931.361 [K]     34589.34256 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond   17415003.337 [K]     34607.37054 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -9071.976 [K]       -18.02797 [kcal/mol]
 total coulombic      -185613.443 [K]      -368.85398 [kcal/mol]
    real space        -194517.183 [K]      -386.54763 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.     -194517.183 [K]      -386.54763 [kcal/mol]
    self             -2798518.089 [K]     -5561.25948 [kcal/mol]
    correction        2793146.974 [K]      5550.58592 [kcal/mol]
    recip sum           14274.855 [K]        28.36722 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          17263646.2652 [K]         34306.591367 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box        133
Molecules of type   1 :        133
 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            28813.351 [K]        57.25835 [kcal/mol]
    regular             28813.351 [K]        57.25835 [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           -713.139 [K]        -1.41716 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond       -379.797 [K]        -0.75474 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.        -333.343 [K]        -0.66242 [kcal/mol]
 total coulombic         -498.184 [K]        -0.99000 [kcal/mol]
    real space           -445.521 [K]        -0.88535 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.        -445.521 [K]        -0.88535 [kcal/mol]
    self              -812079.067 [K]     -1613.77639 [kcal/mol]
    correction         812015.718 [K]      1613.65050 [kcal/mol]
    recip sum              10.687 [K]         0.02124 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             27602.0276 [K]            54.851187 [kcal/mol]
 initial virial pressure in box  1 =   107058747.67
 initial virial pressure in box  2 =        2568.59

 +++++ start of markov chain +++++

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules

 +++++ end of markov chain +++++

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      24.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      24.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      24.00000
Box:     2
  hmatrix(1,x)      55.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      55.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      55.00000

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  2 to box  1 Attempted:       8 Grown:       8 Accepted:       0
  From box  1 to box  2 Attempted:       6 Grown:       6 Accepted:       6

* Aggregation-Volume-Bias-1 Moves *
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1  out  in         1         0     0.00
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1  out out         2         0     0.00

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         3         3         2    100.00     66.67
        2         4         4         3    100.00     75.00
 Molecule type:    1 Box:    2
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         3         3         3    100.00    100.00
        2         1         1         0    100.00      0.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             91. Accepted:             36. Accepted:  39.560 %
Molecule:  1 Box: 2 Attempts:             63. Accepted:             63. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             88. Accepted:             45. Accepted:  51.136 %
Molecule:  1 Box: 2 Attempts:             63. Accepted:             63. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box        194
Molecules of type   1 :        194
 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            42937.366 [K]        85.32581 [kcal/mol]
    regular             42937.366 [K]        85.32581 [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       14506452.251 [K]     28827.45174 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond   14514988.073 [K]     28844.41426 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -8535.822 [K]       -16.96252 [kcal/mol]
 total coulombic      -167040.617 [K]      -331.94576 [kcal/mol]
    real space        -174686.114 [K]      -347.13901 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.     -174686.114 [K]      -347.13901 [kcal/mol]
    self             -2714562.546 [K]     -5394.42170 [kcal/mol]
    correction        2709351.412 [K]      5384.06605 [kcal/mol]
    recip sum           12856.631 [K]        25.54890 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          14382348.9995 [K]         28580.831792 [kcal/mol]
Final Energies for Box     2
Total molecules in this box        139
Molecules of type   1 :        139
 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            30515.321 [K]        60.64053 [kcal/mol]
    regular             30515.321 [K]        60.64053 [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           -466.773 [K]        -0.92758 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond       -102.676 [K]        -0.20404 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.        -364.097 [K]        -0.72354 [kcal/mol]
 total coulombic         -104.371 [K]        -0.20741 [kcal/mol]
    real space            -53.879 [K]        -0.10707 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.         -53.879 [K]        -0.10707 [kcal/mol]
    self              -848714.213 [K]     -1686.57833 [kcal/mol]
    correction         848647.957 [K]      1686.44667 [kcal/mol]
    recip sum              15.763 [K]         0.03132 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             29944.1766 [K]            59.505542 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.13824E+02 0.16638E+03
 Volume^2               nm^6       0.19110E+03 0.27681E+05
 Molecule Number                1      197.186     135.814
 Molar Volume         ml/mol       0.42218E+02 0.73771E+03
 Specific Density       g/ml        1.04241407  0.05965590
 Number Density         nm-3    1     14.26405     0.81631
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    0.9794746   0.9794767
 Ideal Pressure          kPa       0.49249E+05 0.28184E+04
 Ideal p_i <N/V>kT       kPa    1  0.49249E+05 0.28184E+04
 Total Classical           K        0.1576E+08  0.2832E+05
 Inter vdw                 K        0.1589E+08 -0.7626E+03
 Angle                     K        0.4299E+05  0.2943E+05
 Torsion                   K        0.0000E+00  0.0000E+00
 Intra vdw                 K        0.0000E+00  0.0000E+00
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.0000E+00  0.0000E+00
 Coulomb                   K       -0.1770E+06 -0.3524E+03
 Tail vdw                  K       -0.8819E+04 -0.3477E+03
 Solvation                 K        0.0000E+00  0.0000E+00
 u (Density)               K    1    -2407.350   -3122.526
 u (NVT Insertion)         K    1     1593.470    2327.344
 u (NpT Insertion)         K    1     1593.470    2327.344
 u (Den. + NVT Insert)     K    1     -813.880    -795.182
 u (Den. + NpT Insert)     K    1     -813.880    -795.182
 u (Gibbs Total)           K    1     -814.870    -794.353
 G: Sum{<u_i><N_i>}   kJ/mol       -0.1336E+04 -0.8969E+03
 U                    kJ/mol        0.1310E+06  0.2354E+03
 H_vap (pV/n=RT)      kJ/mol       -0.6604E+03
