 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:  256.000    
 nmolty:            1
 nmolectyp:          240
 numboxes:            2
 stepstyle: cycles  
 nstep:            1
 printfreq:           10
 blocksize:           20
 moviefreq:            5
 backupfreq:         1000
 runoutput: updates             
Output maximum displacement updates
 pdb_output_freq:            5
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_MM2                                                               
 classical_potential: Exponential-6                 
 READCLASSICAL: pot_num:     8 potential name: Exponential-6                 
 classical_mixrule: Explicit                      
 lshift:  F
 ltailc:  F
 rcut:  10.0000    
 rcutin:  5.00000    
 electrostatic_form: none                                              
 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
 full cbmc           
initstyle Box:    2
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:       150
Box:  2 initmol:        90
Box:  1 inix,iniy,iniz:         6          6          6
Box:  2 inix,iniy,iniz:         4          5          5
Box idim hmatrix:    1 1   22.60000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   22.60000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   22.60000
Box idim hmatrix:    2 1  120.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000  120.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000  120.00000
itest:  1 pairbox:  1   2
 pmvol: 0.200000E-01
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pm2boxcbswap: 0.400000    
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pmavb1: 0.410000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmcb: 0.600000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmtracm: 0.800000    
 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:            8
 nmaxcbmc:            8
 lpdbnames:  F
   using the MM2        force field
 charge_assignment: none                          
   Building the input file for molecule type:     1
unit:    1 name:Cchhh(sp3)
unit:    2 name:Cchhh(sp3)
unit:    3 name:H         
unit:    4 name:H         
unit:    5 name:H         
unit:    6 name:H         
unit:    7 name:H         
unit:    8 name:H         
 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: MM2 Triplet Length: 1.5230 Constant: 159286.170
Type:      2 Style: MM2 Triplet Length: 1.1130 Constant: 166526.450
Angle Types
Type:   3 Style: MM2  Angle:    110.000
          Constants:      3.970     0.000
          Angle-Bond Logical T Atom A: Cwild      Atom B: H         
          Angle-Bond Constant:   113.733
Type:   5 Style: MM2  Angle:    109.000
          Constants:      3.529     0.000
          Angle-Bond Logical F Atom A: H          Atom B: H         
          Angle-Bond Constant:     0.000
Torsion Types
Type:   3 Style: OPLS Cosine Series
          k1:       0.0 k2:       0.0 k3:      59.6
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
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    30.0694 g/mol
 Reading in initial conformation from towhee_inital
Initial version:    1
 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
 new maximum displacements read from towhee_initial
box:     1
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:   0.938747
 Max displacement for rotation:   1.343379
box:     2
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:  12.594165
 Max displacement for rotation:   3.141500
 Max disp. for 3D Volume:             0.4144E-01
 Max disp. for unit cell perturbation
    Boxes   1 and   2 idim 1 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Boxes   1 and   2 idim 2 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Boxes   1 and   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):       22.92051       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      22.92051       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      22.92051
 Box  2 hmatrix(1,x):       50.67514       0.00000       0.00000
 Box  2 hmatrix(2,x):        0.00000      50.67514       0.00000
 Box  2 hmatrix(3,x):        0.00000       0.00000      50.67514

Energies exclusively from internal potentials
Nonbonded Force Field
Exponential-6 potential
u(r) = infinity for r < expmin
u(r) = A/r^6 + B exp(C r) - S for r > expmin
Num. Atom(i)    Num. Atom(j)               A           B           C           S  expmin
   2 Cchhh(sp3)    2 Cchhh(sp3)  -0.1500E+06  0.6421E+07 -0.3289E+01  0.0000E+00   1.040
   2 Cchhh(sp3)    3 H           -0.7231E+05  0.6713E+07 -0.3743E+01  0.0000E+00   0.910
   3 H             3 H           -0.3879E+05  0.6859E+07 -0.4167E+01  0.0000E+00   0.820

Number of MC cycles:                    1
Number of molecules:                  240
Temperature [K]:       256.00000

Initial Energies for Box     1
Total molecules in this box        102
Molecules of type   1 :        102
 total vibration       149177.271 [K]       296.44744 [kcal/mol]
    regular            149177.271 [K]       296.44744 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle               28.068 [K]         0.05578 [kcal/mol]
    regular                28.068 [K]         0.05578 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          35026.659 [K]        69.60553 [kcal/mol]
    regular             35026.659 [K]        69.60553 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        -142497.755 [K]      -283.17380 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    -142497.755 [K]      -283.17380 [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             41734.2431 [K]            82.934949 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box        138
Molecules of type   1 :        138
 total vibration       208599.827 [K]       414.53288 [kcal/mol]
    regular            208599.827 [K]       414.53288 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle               40.240 [K]         0.07996 [kcal/mol]
    regular                40.240 [K]         0.07996 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          47019.853 [K]        93.43860 [kcal/mol]
    regular             47019.853 [K]        93.43860 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         -26933.109 [K]       -53.52190 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond     -26933.109 [K]       -53.52190 [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            228726.8110 [K]           454.529542 [kcal/mol]
 initial virial pressure in box  1 =       50746.35
 initial virial pressure in box  2 =        4631.64

 +++++ 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)      23.20691       0.00000       0.00000
  hmatrix(2,x)       0.00000      23.20691       0.00000
  hmatrix(3,x)       0.00000       0.00000      23.20691
Box:     2
  hmatrix(1,x)      50.61574       0.00000       0.00000
  hmatrix(2,x)       0.00000      50.61574       0.00000
  hmatrix(3,x)       0.00000       0.00000      50.61574

* 3D Volume Change Moves *
 Box  1 and  2 Tries:        5 Accepted:        2 Acp. Ratio:  0.400 Max Disp.: 0.414E-01

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  2 to box  1 Attempted:      50 Grown:      50 Accepted:       2
  From box  1 to box  2 Attempted:      48 Grown:      48 Accepted:       1

* 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  in         1         0     0.00
   2     1      1  out out         2         0     0.00

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        3         1         1         1    100.00    100.00
        6         5         5         2    100.00     40.00
        7        19        19         2    100.00     10.53
 Molecule type:    1 Box:    2
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        3         3         3         1    100.00     33.33
        6         5         5         3    100.00     60.00
        7        10        10         2    100.00     20.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             22. Accepted:              9. Accepted:  40.909 %
Molecule:  1 Box: 2 Attempts:             23. Accepted:              9. Accepted:  39.130 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             17. Accepted:              7. Accepted:  41.176 %
Molecule:  1 Box: 2 Attempts:             28. Accepted:             23. Accepted:  82.143 %

Final Energies for Box     1
Total molecules in this box        103
Molecules of type   1 :        103
 total vibration       148931.582 [K]       295.95920 [kcal/mol]
    regular            148931.582 [K]       295.95920 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              192.890 [K]         0.38331 [kcal/mol]
    regular               192.890 [K]         0.38331 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          36297.105 [K]        72.13018 [kcal/mol]
    regular             36297.105 [K]        72.13018 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        -148001.445 [K]      -294.11082 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    -148001.445 [K]      -294.11082 [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             37420.1328 [K]            74.361881 [kcal/mol]
Final Energies for Box     2
Total molecules in this box        137
Molecules of type   1 :        137
 total vibration       205759.234 [K]       408.88801 [kcal/mol]
    regular            205759.234 [K]       408.88801 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              171.166 [K]         0.34014 [kcal/mol]
    regular               171.166 [K]         0.34014 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          47097.827 [K]        93.59355 [kcal/mol]
    regular             47097.827 [K]        93.59355 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         -28564.657 [K]       -56.76414 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond     -28564.657 [K]       -56.76414 [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            224463.5702 [K]           446.057563 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.12203E+02 0.12997E+03
 Volume^2               nm^6       0.14896E+03 0.16892E+05
 Molecule Number                1      102.287     137.713
 Molar Volume         ml/mol       0.71832E+02 0.56835E+03
 Specific Density       g/ml        0.41860824  0.05290658
 Number Density         nm-3    1      8.38353     1.05957
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    0.9730708   0.9740351
 Ideal Pressure          kPa       0.29640E+05 0.37461E+04
 Ideal p_i <N/V>kT       kPa    1  0.29640E+05 0.37461E+04
 -<dU/dV>                kPa       -.31679E+05 0.73951E+03
 Thermodynamic Pressure  kPa       -.20387E+04 0.44856E+04
 Thermo p_i <x_1><p_t>   kPa    1  -.20387E+04 0.44856E+04
 Total Classical           K        0.3959E+05  0.2269E+06
 Inter vdw                 K       -0.1446E+06 -0.2768E+05
 Angle                     K        0.1430E+03  0.1214E+03
 Torsion                   K        0.3554E+05  0.4700E+05
 Intra vdw                 K        0.0000E+00  0.0000E+00
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.1485E+06  0.2075E+06
 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    -2464.082   -2993.543
 u (NVT Insertion)         K    1     8232.014    9150.984
 u (NpT Insertion)         K    1     8225.917    9151.124
 u (Den. + NVT Insert)     K    1     5767.932    6157.442
 u (Den. + NpT Insert)     K    1     5761.836    6157.582
 u (Gibbs Total)           K    1     5763.704    6159.250
 G: Sum{<u_i><N_i>}   kJ/mol        0.4902E+04  0.7052E+04
 U                    kJ/mol        0.3291E+03  0.1887E+04
 H_vap (pV/n=RT)      kJ/mol        0.1261E+02
