 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:  475.000    
 nmolty:            1
 nmolectyp:          100
 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:        10000
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_SKS                                                               
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  F
 rmin:  1.00000    
 rcut:  13.8000    
 rcutin:  5.00000    
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Lorentz-Berthelot Mixing rules
 Arithmetic mean of sigma terms
 Geometric mean of epsilon term
default max_bond_length:  3.00
 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:        80
Box:  2 initmol:        20
Box:  1 inix,iniy,iniz:         5          5          4
Box:  2 inix,iniy,iniz:         3          3          3
Box idim hmatrix:    1 1   30.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   30.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   30.00000
Box idim hmatrix:    2 1   60.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000   60.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000   60.00000
itest:  1 pairbox:  1   2
 pmvol: 0.200000E-02
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pm2boxrbswap: 0.100000    
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm2boxcbswap: 0.200000    
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pmcb: 0.400000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmtracm: 0.700000    
 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:            5
 nmaxcbmc:            5
 lpdbnames:  F
   using the SKS        force field
 charge_assignment: none                          
   Building the input file for molecule type:     1
unit:    1 name:CH3       
unit:    2 name:CH2       
unit:    3 name:CH2       
unit:    4 name:CH2       
unit:    5 name:CH3       
 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:      1 Style: Fixed  Length: 1.5400
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    114.000 Constant:    31250.0
Torsion Types
Type:   1 Style: OPLS Cosine Series
          k1:     177.5 k2:     -34.1 k3:     395.6
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

Molecular mass for molecule type     1 is    72.0998 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    0.03333    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.03333    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.03333
Box idim hinverse:    2 1    0.01667    0.00000    0.00000
Box idim hinverse:    2 2    0.00000    0.01667    0.00000
Box idim hinverse:    2 3    0.00000    0.00000    0.01667
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
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 CH3           1 CH3            3.9300   114.0000     0.0000     0.0000     0.0000
   1 CH3           2 CH2            3.9300    73.1984     0.0000     0.0000     0.0000
   2 CH2           2 CH2            3.9300    47.0000     0.0000     0.0000     0.0000

Number of MC cycles:                    1
Number of molecules:                  100
Temperature [K]:       475.00000

Initial Energies for Box     1
Total molecules in this box         80
Molecules of type   1 :         80
 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            27864.071 [K]        55.37192 [kcal/mol]
    regular             27864.071 [K]        55.37192 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          33735.948 [K]        67.04061 [kcal/mol]
    regular             33735.948 [K]        67.04061 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        -135266.233 [K]      -268.80320 [kcal/mol]
    intramolecular      -8433.042 [K]       -16.75827 [kcal/mol]
    2-body nonbond    -126833.191 [K]      -252.04493 [kcal/mol]
    3-body nonbond          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            -73666.2131 [K]          -146.390666 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box         20
Molecules of type   1 :         20
 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             6966.018 [K]        13.84298 [kcal/mol]
    regular              6966.018 [K]        13.84298 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion           8433.987 [K]        16.76015 [kcal/mol]
    regular              8433.987 [K]        16.76015 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond          -2108.260 [K]        -4.18957 [kcal/mol]
    intramolecular      -2108.260 [K]        -4.18957 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          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             13291.7446 [K]            26.413565 [kcal/mol]
 initial virial pressure in box  1 =       28623.39
 initial virial pressure in box  2 =         607.24

 +++++ 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)      30.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      30.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      30.00000
Box:     2
  hmatrix(1,x)      60.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      60.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      60.00000

* Rotational-Bias SWAP Moves *
 Molecule type:           1
  From box  2 to box  1 Attempted:       2 Accepted:       0
  From box  1 to box  2 Attempted:       4 Accepted:       2

* 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:       8 Grown:       8 Accepted:       5

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         4         4         4    100.00    100.00
        2         2         2         1    100.00     50.00
        3         2         2         2    100.00    100.00
        4         7         7         1    100.00     14.29
 Molecule type:    1 Box:    2
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         1         1         1    100.00    100.00
        2         1         1         1    100.00    100.00
        3         1         1         1    100.00    100.00
        4         3         3         2    100.00     66.67

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             24. Accepted:             17. Accepted:  70.833 %
Molecule:  1 Box: 2 Attempts:              8. Accepted:              8. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             19. Accepted:             18. Accepted:  94.737 %
Molecule:  1 Box: 2 Attempts:              6. Accepted:              6. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box         73
Molecules of type   1 :         73
 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            29707.442 [K]        59.03510 [kcal/mol]
    regular             29707.442 [K]        59.03510 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          30917.488 [K]        61.43972 [kcal/mol]
    regular             30917.488 [K]        61.43972 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        -111546.338 [K]      -221.66665 [kcal/mol]
    intramolecular      -7670.677 [K]       -15.24329 [kcal/mol]
    2-body nonbond    -103875.661 [K]      -206.42336 [kcal/mol]
    3-body nonbond          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            -50921.4084 [K]          -101.191830 [kcal/mol]
Final Energies for Box     2
Total molecules in this box         27
Molecules of type   1 :         27
 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            12328.001 [K]        24.49840 [kcal/mol]
    regular             12328.001 [K]        24.49840 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          13241.148 [K]        26.31302 [kcal/mol]
    regular             13241.148 [K]        26.31302 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond          -3455.144 [K]        -6.86612 [kcal/mol]
    intramolecular      -2738.952 [K]        -5.44289 [kcal/mol]
    2-body nonbond       -716.192 [K]        -1.42323 [kcal/mol]
    3-body nonbond          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             22114.0044 [K]            43.945300 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.27000E+02 0.21600E+03
 Volume^2               nm^6       0.72900E+03 0.46656E+05
 Molecule Number                1       76.680      23.320
 Molar Volume         ml/mol       0.21204E+03 0.55779E+04
 Specific Density       g/ml        0.34002309  0.01292602
 Number Density         nm-3    1      2.84000     0.10796
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    1.7999754   1.7857133
 Ideal Pressure          kPa       0.18631E+05 0.70824E+03
 Ideal p_i <N/V>kT       kPa    1  0.18631E+05 0.70824E+03
 Total Classical           K       -0.6240E+05  0.1596E+05
 Inter vdw                 K       -0.1161E+06 -0.1992E+03
 Angle                     K        0.2946E+05  0.8547E+04
 Torsion                   K        0.3235E+05  0.9999E+04
 Intra vdw                 K       -0.8081E+04 -0.2388E+04
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.0000E+00  0.0000E+00
 Coulomb                   K        0.0000E+00  0.0000E+00
 Tail vdw                  K        0.0000E+00  0.0000E+00
 Solvation                 K        0.0000E+00  0.0000E+00
 u (Density)               K    1    -6149.638   -7702.779
 u (NVT Insertion)         K    1     3947.988    4087.970
 u (NpT Insertion)         K    1     3947.988    4087.970
 u (Den. + NVT Insert)     K    1    -2201.650   -3614.809
 u (Den. + NpT Insert)     K    1    -2201.650   -3614.809
 u (Gibbs Total)           K    1    -2197.475   -3594.735
 G: Sum{<u_i><N_i>}   kJ/mol       -0.1401E+04 -0.6970E+03
 U                    kJ/mol       -0.5188E+03  0.1327E+03
 H_vap (pV/n=RT)      kJ/mol        0.1634E+02
