 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:  300.000    
 pressure:  101.325    
 nmolty:            1
 nmolectyp:            1
 numboxes:            1
 stepstyle: cycles  
 nstep:          100
 printfreq:           10
 blocksize:           20
 moviefreq:       100000
 backupfreq:       100000
 runoutput: none                
No output of updates or block averages
 pdb_output_freq:       100000
 pressurefreq:      2000000
 trmaxdispfreq:           10
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Charmm27                                                          
 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: minimum image       
 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
 max_bond_length:  3.00000    
 No solvation model used
 linit:  F
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         1          1          1
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
 pmvol:  0.00000    
 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:  1.00000    
 pmcbmt:  1.00000    
 pmall:  1.00000    
 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:  1.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm:  0.00000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  0.00000    
 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: explicit                      
 cbmc_nb_one_generation                            : uniform                       
 nch_nb_one                                        :           10
 nch_nb                                            :           10
 nch_pre_nb                                        :           10
cbmc_dihedral_generation: autofit gaussian              
 Use individual gaussian distributions to generate torsions in config-bias
 and correct this in the rosenbluth weights
dihedral_sdev_multiplier:   1.00000
 nch_tor                                           :           10
 nch_tor_connect                                   :           10
cbmc_bend_generation: autofit gaussian              
 Use an individually defined gaussian distribution in configurational-bias
 and correct this in the rosenbluth weights
 Bend style A mean and standard deviation fit to cos(theta) exp(-beta U_bend)
 Bend style B has multiple regions
 Bend style B means and standard deviations fit exp(-beta U_bend)
bend_a_sdev_multiplier:    1.00000
bend_b_sdev_multiplier:    0.25000
 nch_bend_a                                        :            1
 nch_bend_b                                        :            1
cbmc_bond_generation: autofit gaussian              
 Use gaussian distribution to generate vibrations in config-bias
    and correct this in the rosenbluth weights
 mean and standard deviations from a gaussian to r^2 exp(-beta U_bond)
bond_sdev_multiplier:   1.00000
 nch_vib                                           :            1
two_bond_fixed_endpoint_bias_style: analytic Boltzmann dihedral energy sum            
three_bond_fixed_endpoint_bias_style: analytic using max and min 2-4 distance           
 input_style: basic connectivity map                            
 nunit:           12
 nmaxcbmc:           12
 lpdbnames:  F
   using the Charmm27   force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:CA         charge:  -0.11500
unit:    2 name:CA         charge:  -0.11500
unit:    3 name:CA         charge:  -0.11500
unit:    4 name:CA         charge:  -0.11500
unit:    5 name:CA         charge:  -0.11500
unit:    6 name:CA         charge:  -0.11500
unit:    7 name:HP         charge:   0.11500
unit:    8 name:HP         charge:   0.11500
unit:    9 name:HP         charge:   0.11500
unit:   10 name:HP         charge:   0.11500
unit:   11 name:HP         charge:   0.11500
unit:   12 name:HP         charge:   0.11500
 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:     33 Style: Standard Harmonic Length: 1.3750 Constant:   153481.1
Type:     58 Style: Standard Harmonic Length: 1.0800 Constant:   171093.6
Angle Types
Type:  75 Style: Charmm   Angle:    120.000 Constant:    20128.7
          UB Length: 2.4162 Constant:    17612.6
Type: 148 Style: Charmm   Angle:    120.000 Constant:    15096.5
          UB Length: 2.1525 Constant:    11070.8
Torsion Types
Type:  34 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1560.0 m:2.0 d: 3.1415927
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  63 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    2113.5 m:2.0 d: 3.1415927
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  64 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1207.7 m:2.0 d: 3.1415927
          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
     including the real-space terms up to half the shortest box length

Molecular mass for molecule type     1 is    78.0480 g/mol
 Reading in initial conformation from towhee_inital
Initial version:    4
 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:   0.090703
 Max displacement for COM translate:   0.500000
 Max displacement for rotation:   0.050000
 Max disp. for 3D Volume:             0.1000E+00
 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):       30.00000       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      30.00000       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      30.00000

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
   3 CA            3 CA             3.5501    35.2252     0.0000     3.5501    35.2252
   3 CA           86 HP             2.9850    23.0603     0.0000     2.9850    23.0603
  86 HP           86 HP             2.4200    15.0965     0.0000     2.4200    15.0965

Number of MC cycles:                  100
Number of molecules:                    1
Temperature [K]:       300.00000
External pressure [kPa]:       101.32500

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration         2489.941 [K]         4.94805 [kcal/mol]
    regular              2489.941 [K]         4.94805 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             1674.567 [K]         3.32773 [kcal/mol]
    regular              1674.567 [K]         3.32773 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion           6034.992 [K]        11.99283 [kcal/mol]
    regular              6034.992 [K]        11.99283 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -107.354 [K]        -0.21334 [kcal/mol]
    intramolecular       -106.169 [K]        -0.21098 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.          -1.185 [K]        -0.00236 [kcal/mol]
 total coulombic         1028.439 [K]         2.04373 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             11120.5852 [K]            22.099003 [kcal/mol]
 initial virial pressure in box  1 =         152.20

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
        10 B: 1  0.1112E+05  0.2700E+05        152.2     1
        20 B: 1  0.1112E+05  0.2700E+05        152.2     1
        30 B: 1  0.1112E+05  0.2700E+05        152.2     1
        40 B: 1  0.1112E+05  0.2700E+05        152.2     1
        50 B: 1  0.1112E+05  0.2700E+05        152.2     1
        60 B: 1  0.1112E+05  0.2700E+05        152.2     1
        70 B: 1  0.1112E+05  0.2700E+05        152.2     1
        80 B: 1  0.1211E+05  0.2700E+05        152.2     1
        90 B: 1  0.1211E+05  0.2700E+05        152.2     1
       100 B: 1  0.1092E+05  0.2700E+05        152.2     1

 +++++ 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

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
       11       100       100         4    100.00      4.00

Final Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration         2637.610 [K]         5.24150 [kcal/mol]
    regular              2637.610 [K]         5.24150 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             1086.904 [K]         2.15991 [kcal/mol]
    regular              1086.904 [K]         2.15991 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion           6299.563 [K]        12.51859 [kcal/mol]
    regular              6299.563 [K]        12.51859 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -104.190 [K]        -0.20705 [kcal/mol]
    intramolecular       -103.004 [K]        -0.20469 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.          -1.185 [K]        -0.00236 [kcal/mol]
 total coulombic         1002.275 [K]         1.99174 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             10922.1615 [K]            21.704692 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.27000E+02
 Volume^2               nm^6       0.72900E+03
 Molecule Number                1        1.000
 Molar Volume         ml/mol       0.16260E+05
 Specific Density       g/ml        0.00480014
 Number Density         nm-3    1      0.03704
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    1.5152392
 Ideal Pressure          kPa       0.15345E+03
 Ideal p_i <N/V>kT       kPa    1  0.15345E+03
 Total Classical           K        0.1132E+05
 Inter vdw                 K       -0.1185E+01
 Angle                     K        0.1739E+04
 Torsion                   K        0.6189E+04
 Intra vdw                 K       -0.1061E+03
 External Field            K        0.0000E+00
 Vibration                 K        0.2472E+04
 Coulomb                   K        0.1026E+04
 Tail vdw                  K       -0.1185E+01
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol        0.9410E+02

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.48001E-02  0.00000E+00
 Total Classical                K        1  0.11318E+05  0.27161E+03
 Inter vdw                      K        1 -0.11854E+01  0.00000E+00
 Angle                          K        1  0.17387E+04  0.78677E+02
 Torsion                        K        1  0.61888E+04  0.24473E+03
 Intra vdw                      K        1 -0.10608E+03  0.26088E+00
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.24716E+04  0.39532E+02
 Coulomb                        K        1  0.10258E+04  0.47763E+01
 Tail vdw                       K        1 -0.11854E+01  0.00000E+00
 Solvation                      K        1  0.00000E+00  0.00000E+00
 Number Density              nm-3    1   1  0.37037E-01  0.00000E+00
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.61523E-01  0.00000E+00
 Radius of Gyration             A    1   1      1.51524      0.00124

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.11120585E+05 0.48001413E-02 0.00000000E+00 1.00000000
    2 0.11120585E+05 0.48001413E-02 0.00000000E+00 1.00000000
    3 0.11120585E+05 0.48001413E-02 0.00000000E+00 1.00000000
    4 0.11416369E+05 0.48001413E-02 0.00000000E+00 1.00000000
    5 0.11810203E+05 0.48001413E-02 0.00000000E+00 1.00000000
