 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:  383.000    
 pressure:  101.325    
 nmolty:            1
 nmolectyp:          100
 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:       100000
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 chempotperstep:           10
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_OPLS-aa                                                           
 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:  F
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:       100
Box:  1 inix,iniy,iniz:         5          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
 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:  10.0000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  10.0000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  10.0000    
 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 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: default ideal                 
 input_style: basic connectivity map                            
 nunit:           12
 nmaxcbmc:           12
 lpdbnames:  F
   using the OPLS-aa    force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:CT         charge:  -0.18000
unit:    2 name:CT         charge:  -0.12000
unit:    3 name:C n        charge:   0.50000
unit:    4 name:N          charge:  -0.76000
unit:    5 name:HC~1       charge:   0.06000
unit:    6 name:HC~1       charge:   0.06000
unit:    7 name:HC~1       charge:   0.06000
unit:    8 name:HC~1       charge:   0.06000
unit:    9 name:HC~1       charge:   0.06000
unit:   10 name:O          charge:  -0.50000
unit:   11 name:H          charge:   0.38000
unit:   12 name:H          charge:   0.38000
 Verifying input structures are consistent
Determining CBMC bond distributions
 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:      4 Style: Standard Harmonic Length: 1.5220 Constant:   159519.7
Type:      5 Style: Standard Harmonic Length: 1.3350 Constant:   246576.1
Type:      9 Style: Standard Harmonic Length: 1.2290 Constant:   286833.5
Type:     39 Style: Standard Harmonic Length: 1.0900 Constant:   171093.6
Type:     45 Style: Standard Harmonic Length: 1.0100 Constant:   218396.0
Type:     50 Style: Standard Harmonic Length: 1.5290 Constant:   134862.0
Angle Types
Type:   2 Style: Standard Harmonic  Angle:    120.000 Constant:    17612.6
Type:   6 Style: Standard Harmonic  Angle:    111.100 Constant:    31702.6
Type:  49 Style: Standard Harmonic  Angle:    116.600 Constant:    35225.2
Type:  50 Style: Standard Harmonic  Angle:    120.400 Constant:    40257.3
Type:  63 Style: Standard Harmonic  Angle:    109.500 Constant:    17612.6
Type:  69 Style: Standard Harmonic  Angle:    122.900 Constant:    40257.3
Type:  83 Style: Standard Harmonic  Angle:    107.800 Constant:    16606.1
Type:  84 Style: Standard Harmonic  Angle:    110.700 Constant:    18870.6
Type: 145 Style: Standard Harmonic  Angle:    119.800 Constant:    17612.6
Torsion Types
Type:   1 Style: OPLS Cosine Series
          k1:       0.0 k2:       0.0 k3:      80.0
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:   5 Style: OPLS Cosine Series
          k1:       0.0 k2:       0.0 k3:       0.0
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  47 Style: OPLS Cosine Series
          k1:     817.7 k2:    -101.1 k3:     -34.2
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  48 Style: OPLS Cosine Series
          k1:       0.0 k2:     293.4 k3:       0.0
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  49 Style: OPLS Cosine Series
          k1:       0.0 k2:       0.0 k3:     -25.2
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  51 Style: OPLS Cosine Series
          k1:       0.0 k2:    1232.9 k3:       0.0
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Improper Torsion Types
Type:   2 Style: OPLS Cosine Series
          k1:       0.0 k2:    5283.8 k3:       0.0
Type:   3 Style: OPLS Cosine Series
          k1:       0.0 k2:     503.2 k3:       0.0
 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    73.0943 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:   0.364486
 Max displacement for COM translate:   0.369897
 Max displacement for rotation:   0.241919
 Max disp. for 3D Volume:             0.2323E+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):       23.49027       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      23.49027       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      23.49027

Box:     1 Initial calp:    0.23840
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
   4 C n           4 C n            3.7500    52.8377     0.0000     3.7500    26.4189
   4 C n          22 CT             3.6228    41.8911     0.0000     3.6228    20.9455
   4 C n          30 H              0.0000     0.0000     0.0000     0.0000     0.0000
   4 C n          33 HC~1           3.0619    28.2430     0.0000     3.0619    14.1215
   4 C n          46 N              3.4911    67.2317     0.0000     3.4911    33.6158
   4 C n          55 O              3.3317    74.7239     0.0000     3.3317    37.3619
  22 CT           22 CT             3.5000    33.2123     0.0000     3.5000    16.6061
  22 CT           30 H              0.0000     0.0000     0.0000     0.0000     0.0000
  22 CT           33 HC~1           2.9580    22.3917     0.0000     2.9580    11.1959
  22 CT           46 N              3.3727    53.3030     0.0000     3.3727    26.6515
  22 CT           55 O              3.2187    59.2429     0.0000     3.2187    29.6215
  30 H            30 H              0.0000     0.0000     0.0000     0.0000     0.0000
  30 H            33 HC~1           0.0000     0.0000     0.0000     0.0000     0.0000
  30 H            46 N              0.0000     0.0000     0.0000     0.0000     0.0000
  30 H            55 O              0.0000     0.0000     0.0000     0.0000     0.0000
  33 HC~1         33 HC~1           2.5000    15.0965     0.0000     2.5000     7.5482
  33 HC~1         46 N              2.8504    35.9369     0.0000     2.8504    17.9684
  33 HC~1         55 O              2.7203    39.9416     0.0000     2.7203    19.9708
  46 N            46 N              3.2500    85.5468     0.0000     3.2500    42.7734
  46 N            55 O              3.1016    95.0800     0.0000     3.1016    47.5400
  55 O            55 O              2.9600   105.6755     0.0000     2.9600    52.8377

Number of MC cycles:                    1
Number of molecules:                  100
Temperature [K]:       383.00000
External pressure [kPa]:       101.32500

Initial Energies for Box     1
Total molecules in this box        100
Molecules of type   1 :        100
 total vibration       214445.013 [K]       426.14853 [kcal/mol]
    regular            214445.013 [K]       426.14853 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle           278493.076 [K]       553.42585 [kcal/mol]
    regular            278493.076 [K]       553.42585 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion        -737841.119 [K]     -1466.24956 [kcal/mol]
    regular           -814122.768 [K]     -1617.83766 [kcal/mol]
    improper            76281.648 [K]       151.58810 [kcal/mol]
 total nonbond        -317748.063 [K]      -631.43399 [kcal/mol]
    intramolecular      -6411.095 [K]       -12.74023 [kcal/mol]
    2-body nonbond    -291207.540 [K]      -578.69224 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.      -20129.429 [K]       -40.00152 [kcal/mol]
 total coulombic     -1065728.594 [K]     -2117.83275 [kcal/mol]
    real space        -533246.391 [K]     -1059.67568 [kcal/mol]
      intramolec.     -104730.862 [K]      -208.12283 [kcal/mol]
      intermolec.     -428515.529 [K]      -851.55285 [kcal/mol]
    self             -3216633.419 [K]     -6392.14489 [kcal/mol]
    correction        2677458.603 [K]      5320.68815 [kcal/mol]
    recip sum            6692.614 [K]        13.29967 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -1628379.6873 [K]         -3235.941913 [kcal/mol]
 initial virial pressure in box  1 =      -56736.19

 +++++ 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)      23.49027       0.00000       0.00000
  hmatrix(2,x)       0.00000      23.49027       0.00000
  hmatrix(3,x)       0.00000       0.00000      23.49027

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        3         1         1         1    100.00    100.00
        4         1         1         0    100.00      0.00
        6         2         2         0    100.00      0.00
        8         2         2         0    100.00      0.00
       10         3         2         0     66.67      0.00
       11        23        22         0     95.65      0.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             33. Accepted:             18. Accepted:  54.545 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             35. Accepted:              8. Accepted:  22.857 %

Final Energies for Box     1
Total molecules in this box        100
Molecules of type   1 :        100
 total vibration       213389.797 [K]       424.05158 [kcal/mol]
    regular            213389.797 [K]       424.05158 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle           278053.931 [K]       552.55318 [kcal/mol]
    regular            278053.931 [K]       552.55318 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion        -737093.072 [K]     -1464.76303 [kcal/mol]
    regular           -813374.720 [K]     -1616.35113 [kcal/mol]
    improper            76281.648 [K]       151.58810 [kcal/mol]
 total nonbond        -318931.875 [K]      -633.78647 [kcal/mol]
    intramolecular      -5870.945 [K]       -11.66683 [kcal/mol]
    2-body nonbond    -292931.501 [K]      -582.11812 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.      -20129.429 [K]       -40.00152 [kcal/mol]
 total coulombic     -1067235.824 [K]     -2120.82794 [kcal/mol]
    real space        -534612.368 [K]     -1062.39017 [kcal/mol]
      intramolec.     -104844.349 [K]      -208.34835 [kcal/mol]
      intermolec.     -429768.019 [K]      -854.04182 [kcal/mol]
    self             -3216633.419 [K]     -6392.14489 [kcal/mol]
    correction        2677459.758 [K]      5320.69045 [kcal/mol]
    recip sum            6550.204 [K]        13.01667 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -1631817.0438 [K]         -3242.772682 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.12962E+02
 Volume^2               nm^6       0.16801E+03
 Molecule Number                1      100.000
 Molar Volume         ml/mol       0.78056E+02
 Specific Density       g/ml        0.93642991
 Number Density         nm-3    1      7.71500
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    1.5697836
 Ideal Pressure          kPa       0.40808E+05
 Ideal p_i <N/V>kT       kPa    1  0.40808E+05
 Total Classical           K       -0.1630E+07
 Inter vdw                 K       -0.3135E+06
 Angle                     K        0.2784E+06
 Torsion                   K       -0.7377E+06
 Intra vdw                 K       -0.6303E+04
 External Field            K        0.0000E+00
 Vibration                 K        0.2142E+06
 Coulomb                   K       -0.1065E+07
 Tail vdw                  K       -0.2013E+05
 Solvation                 K        0.0000E+00
 u (Density)               K    1    -4459.986
 u (NVT Insertion)         K    1    27581.828
 u (NpT Insertion)         K    1    27581.828
 u (Den. + NVT Insert)     K    1    23121.842
 u (Den. + NpT Insert)     K    1    23121.842
 u (Gibbs Total)           K    1    23125.653
 G: Sum{<u_i><N_i>}   kJ/mol        0.1923E+05
 U                    kJ/mol       -0.1355E+05
