 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: npt                           
 temperature:  298.000    
 pressure:  101.325    
 nmolty:            1
 nmolectyp:           90
 numboxes:            1
 stepstyle: cycles  
 nstep:            1
 printfreq:         1000
 blocksize:         2000
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:            1
 loutdft:  F
 loutlammps:  F
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Charmm22                                                          
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 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
 Lorentz-Berthelot Mixing rules
 Arithmetic mean of sigma terms
 Geometric mean of epsilon term
default max_bond_length:  3.00
 nfield:            0
 No solvation model used
 linit:  F
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:        90
Box:  1 inix,iniy,iniz:         8          8          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
 pmvol: 0.100000E-01
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pmcell:  0.00000    
 pmcellpr:  1.00000    
 rmcell:  1.00000    
 tacell: 0.500000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  5.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  5.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  5.00000    
 pmcb: 0.330000    
 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:  1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.670000    
 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:            9
 nmaxcbmc:            9
 lpdbnames:  F
   using the Charmm22   force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:CT3        charge:  -0.27000
unit:    2 name:CT2        charge:  -0.11000
unit:    3 name:S          charge:  -0.23000
unit:    4 name:HS         charge:   0.16000
unit:    5 name:HA         charge:   0.09000
unit:    6 name:HA         charge:   0.09000
unit:    7 name:HA         charge:   0.09000
unit:    8 name:HA         charge:   0.09000
unit:    9 name:HA         charge:   0.09000
 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:     20 Style: Standard Harmonic Length: 1.5280 Constant:   111965.7
Type:     31 Style: Standard Harmonic Length: 1.1110 Constant:   155493.9
Type:     34 Style: Standard Harmonic Length: 1.1110 Constant:   162035.7
Type:     91 Style: Standard Harmonic Length: 1.8180 Constant:    99636.9
Type:     93 Style: Standard Harmonic Length: 1.3250 Constant:   138384.6
Angle Types
Type:  66 Style: Charmm   Angle:    109.000 Constant:    17864.2
          UB Length: 1.8020 Constant:     2717.4
Type:  69 Style: Charmm   Angle:    110.100 Constant:    17411.3
          UB Length: 2.1790 Constant:    11337.5
Type:  77 Style: Charmm   Angle:    108.400 Constant:    17864.2
          UB Length: 1.8020 Constant:     2717.4
Type:  98 Style: Charmm   Angle:     95.000 Constant:    19524.8
          UB Length: 0.0000 Constant:        0.0
Type: 164 Style: Charmm   Angle:    114.500 Constant:    29186.6
          UB Length: 0.0000 Constant:        0.0
Type: 165 Style: Charmm   Angle:    111.300 Constant:    23198.3
          UB Length: 0.0000 Constant:        0.0
Torsion Types
Type:  34 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:      80.5 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  40 Style: Amber/Charmm/Gromos Cosine Series n:   3
          Index  1    k:     120.8 m:1.0 d: 0.0000000
          Index  2    k:      75.5 m:2.0 d: 0.0000000
          Index  3    k:     135.9 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  41 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     100.6 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 Isobaric-isothermal 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    62.1360 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:   0.550444
 Max displacement for COM translate:   0.556066
 Max displacement for rotation:   0.500112
 Max disp. for 3D Volume:             0.2926E+03
 Max disp. for unit cell perturbation
    Box   1 idim 1 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   1 idim 2 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   1 idim 3 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01

 new box dimensions read from towhee_initial
 Box  1 hmatrix(1,x):       22.11117       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      22.11117       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      22.11117

Box:     1 Initial calp:    0.25327
Box:     1 Initial kmax:     5
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
   8 CT2           8 CT2            3.8754    27.6769     0.0000     3.3854     5.0322
   8 CT2          18 CT3            3.7730    33.3796     0.0000     3.3854     5.0322
   8 CT2          23 HA             3.1137    17.5044     0.0000     2.8687     7.4639
   8 CT2          29 HS             2.3386    37.3195     0.0000     2.0936    15.9131
   8 CT2          49 S              3.7195    79.1667     0.0000     3.4745    33.7568
  18 CT3          18 CT3            3.6705    40.2573     0.0000     3.3854     5.0322
  18 CT3          23 HA             3.0112    21.1111     0.0000     2.8687     7.4639
  18 CT3          29 HS             2.2362    45.0091     0.0000     2.0936    15.9131
  18 CT3          49 S              3.6170    95.4786     0.0000     3.4745    33.7568
  23 HA           23 HA             2.3520    11.0708     0.0000     2.3520    11.0708
  23 HA           29 HS             1.5769    23.6030     0.0000     1.5769    23.6030
  23 HA           49 S              2.9578    50.0694     0.0000     2.9578    50.0694
  29 HS           29 HS             0.8018    50.3217     0.0000     0.8018    50.3217
  29 HS           49 S              2.1827   106.7484     0.0000     2.1827   106.7484
  49 S            49 S              3.5636   226.4475     0.0000     3.5636   226.4475

Number of MC cycles:                    1
Number of molecules:                   90
Temperature [K]:       298.00000
External pressure [kPa]:       101.32500

Initial Energies for Box     1
Total molecules in this box         90
Molecules of type   1 :         90
 total vibration        95874.967 [K]       190.52425 [kcal/mol]
    regular             95874.967 [K]       190.52425 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle           148601.703 [K]       295.30366 [kcal/mol]
    regular            148601.703 [K]       295.30366 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion         -31099.665 [K]       -61.80175 [kcal/mol]
    regular            -31099.665 [K]       -61.80175 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        -266264.362 [K]      -529.12476 [kcal/mol]
    intramolecular       -412.723 [K]        -0.82017 [kcal/mol]
    2-body nonbond    -250515.798 [K]      -497.82896 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.      -15335.841 [K]       -30.47563 [kcal/mol]
 total coulombic       170699.539 [K]       339.21683 [kcal/mol]
    real space          32053.062 [K]        63.69635 [kcal/mol]
      intramolec.       42897.284 [K]        85.24616 [kcal/mol]
      intermolec.      -10844.222 [K]       -21.54981 [kcal/mol]
    self              -438379.583 [K]      -871.15485 [kcal/mol]
    correction         573097.514 [K]      1138.86846 [kcal/mol]
    recip sum            3928.546 [K]         7.80687 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            117812.1829 [K]           234.118236 [kcal/mol]
 initial virial pressure in box  1 =      -44371.46

 +++++ 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)      21.99058       0.00000       0.00000
  hmatrix(2,x)       0.00000      21.99058       0.00000
  hmatrix(3,x)       0.00000       0.00000      21.99058

* 3D Volume Change Moves *
 Box  1 Tries:        1 Acp. Ratio:  1.000 Max Disp.: 0.293E+03

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         1         1         0    100.00      0.00
        4         1         1         1    100.00    100.00
        6         3         3         0    100.00      0.00
        7         3         3         1    100.00     33.33
        8        23        23         3    100.00     13.04

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             32. Accepted:             15. Accepted:  46.875 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             26. Accepted:              3. Accepted:  11.538 %

Final Energies for Box     1
Total molecules in this box         90
Molecules of type   1 :         90
 total vibration        98434.386 [K]       195.61037 [kcal/mol]
    regular             98434.386 [K]       195.61037 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle           149650.265 [K]       297.38738 [kcal/mol]
    regular            149650.265 [K]       297.38738 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion         -29297.120 [K]       -58.21970 [kcal/mol]
    regular            -29297.120 [K]       -58.21970 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        -267254.085 [K]      -531.09155 [kcal/mol]
    intramolecular       -380.548 [K]        -0.75623 [kcal/mol]
    2-body nonbond    -251284.013 [K]      -499.35557 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.      -15589.524 [K]       -30.97975 [kcal/mol]
 total coulombic       167369.491 [K]       332.59930 [kcal/mol]
    real space          28692.555 [K]        57.01830 [kcal/mol]
      intramolec.       41131.832 [K]        81.73783 [kcal/mol]
      intermolec.      -12439.277 [K]       -24.71953 [kcal/mol]
    self              -440783.575 [K]      -875.93210 [kcal/mol]
    correction         575300.772 [K]      1143.24681 [kcal/mol]
    recip sum            4159.738 [K]         8.26630 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            118902.9370 [K]           236.285800 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.10699E+02
 Volume^2               nm^6       0.11447E+03
 Molecule Number                1       90.000
 Molar Volume         ml/mol       0.71583E+02
 Specific Density       g/ml        0.86802649
 Number Density         nm-3    1      8.41267
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    1.3270287
 Ideal Pressure          kPa       0.34623E+05
 Ideal p_i <N/V>kT       kPa    1  0.34623E+05
 -<dU/dV>                kPa       -.52417E+05
 Thermodynamic Pressure  kPa       -.17794E+05
 Thermo p_i <x_1><p_t>   kPa    1  -.17794E+05
 Total Classical           K        0.1181E+06
 Inter vdw                 K       -0.2661E+06
 Angle                     K        0.1490E+06
 Torsion                   K       -0.2946E+05
 Intra vdw                 K       -0.3846E+03
 External Field            K        0.0000E+00
 Vibration                 K        0.9737E+05
 Coulomb                   K        0.1677E+06
 Tail vdw                  K       -0.1550E+05
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol        0.9822E+03
