 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:  300.000    
 nmolty:            2
 nmolectyp:            1            1
 numboxes:            1
 stepstyle: cycles  
 nstep:          100
 printfreq:           10
 blocksize:           20
 moviefreq:          100
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:           10
 loutdft:  F
 loutlammps:  F
 pressurefreq:         2000
 trmaxdispfreq:           10
 volmaxdispfreq:         5000
 potentialstyle: internal                      
 ffnumber:            2
 ff_filename:
/towheebase/ForceFields/towhee_ff_Charmm27                                                          
/towheebase/ForceFields/towhee_ff_Aqvist                                                            
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  F
 rmin: 0.100000    
 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
 opening forcefield file:    2
 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
 coords               coords              
Box:  1 initlattice: none                 none                
Box:  1 initmol:         1          1
Box:  1 inix,iniy,iniz:         3          1          1
Box idim hmatrix:    1 1  100.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000  100.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000  100.00000
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  0.00000     1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt: 0.500000     1.00000    
moltyp:  1 pmavb1ct: 0.500000  1.000000
moltyp:  2 pmavb1ct: 0.500000  1.000000
 avb1rad:  8.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt: 0.500000     1.00000    
moltyp:  1 pmavb2ct: 0.500000  1.000000
moltyp:  2 pmavb2ct: 0.500000  1.000000
 avb2rad:  8.00000    
 pmavb3:  0.00000    
 pmavb3mt: 0.500000     1.00000    
moltyp:  1 pmavb3ct: 0.500000  1.000000
moltyp:  2 pmavb3ct: 0.500000  1.000000
 avb3rad:  8.00000    
 pmcb:  0.00000    
 pmcbmt:  0.00000     1.00000    
 pmall:  0.00000     0.00000    
 pmback:  0.00000    
 pmbkmt:  0.00000     1.00000    
 pmpivot:  1.00000    
 pmpivmt:  1.00000     0.00000    
 pmconrot:  0.00000    
 pmcrmt:  0.00000     1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  0.00000     1.00000    
 pmplane:  0.00000    
 pmplanebox:  1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  3.00000    
 pmtraat: 0.210000    
 pmtamt:  0.00000     1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.600000    
 pmtcmt: 0.660000     1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  0.00000     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: explicit                      
 cbmc_nb_one_generation                            : uniform                       uniform                       
 nch_nb_one                                        :           10           10
 nch_nb                                            :           10           10
cbmc_dihedral_generation: global gaussian               
 Use a global gaussian distribution to generate torsions in config-bias
 and correct this in the rosenbluth weights
sdevtor:  20.00000
 nch_tor                                           :          360            1
 nch_tor_connect                                   :          360            1
cbmc_bend_generation: global gaussian               
 Use a globally defined gaussian distribution in configurational-bias
 and correct this in the rosenbluth weights
 Bend style A mean = equilibrium angle
 Bend style A standard deviation = sdev_bend_a
 Bend style B has multiple regions
 Bend style B mean = function of central atom bondpatt
 Bend style B standard deviation = sdev_bend_b
sdevbena:  10.00000
sdevbenb:  20.00000
 nch_bend_a                                        :          100            1
 nch_bend_b                                        :          100            1
cbmc_bond_generation: global gaussian               
 Use gaussian distribution to generate vibrations in config-bias
    and correct this in the rosenbluth weights
 mean = equilibrium bond length
 standard deviation = sdevvib
sdevvib:   0.10000
 nch_vib                                           :          100            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:           73
 nmaxcbmc:           73
 lpdbnames:  F
   using the Charmm27   force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:FE         charge:   0.24000
unit:    2 name:CPM        charge:  -0.10000
unit:    3 name:CPM        charge:  -0.10000
unit:    4 name:CPM        charge:  -0.10000
unit:    5 name:CPM        charge:  -0.10000
unit:    6 name:NPH        charge:  -0.18000
unit:    7 name:CPA        charge:   0.12000
unit:    8 name:CPB        charge:  -0.06000
unit:    9 name:CPB        charge:  -0.06000
unit:   10 name:CPA        charge:   0.12000
unit:   11 name:CT3        charge:  -0.27000
unit:   12 name:CT2        charge:  -0.18000
unit:   13 name:CT2        charge:  -0.28000
unit:   14 name:CC         charge:   0.62000
unit:   15 name:OC         charge:  -0.76000
unit:   16 name:OC         charge:  -0.76000
unit:   17 name:NPH        charge:  -0.18000
unit:   18 name:CPA        charge:   0.12000
unit:   19 name:CPB        charge:  -0.06000
unit:   20 name:CPB        charge:  -0.06000
unit:   21 name:CPA        charge:   0.12000
unit:   22 name:CT3        charge:  -0.27000
unit:   23 name:C          charge:  -0.20000
unit:   24 name:C          charge:  -0.20000
unit:   25 name:NPH        charge:  -0.18000
unit:   26 name:CPA        charge:   0.12000
unit:   27 name:CPB        charge:  -0.06000
unit:   28 name:CPB        charge:  -0.06000
unit:   29 name:CPA        charge:   0.12000
unit:   30 name:CT3        charge:  -0.27000
unit:   31 name:C          charge:  -0.20000
unit:   32 name:C          charge:  -0.20000
unit:   33 name:NPH        charge:  -0.18000
unit:   34 name:CPA        charge:   0.12000
unit:   35 name:CPB        charge:  -0.06000
unit:   36 name:CPB        charge:  -0.06000
unit:   37 name:CPA        charge:   0.12000
unit:   38 name:CT3        charge:  -0.27000
unit:   39 name:CT2        charge:  -0.18000
unit:   40 name:CT2        charge:  -0.28000
unit:   41 name:CC         charge:   0.62000
unit:   42 name:OC         charge:  -0.76000
unit:   43 name:OC         charge:  -0.76000
unit:   44 name:HA         charge:   0.10000
unit:   45 name:HA         charge:   0.10000
unit:   46 name:HA         charge:   0.10000
unit:   47 name:HA         charge:   0.10000
unit:   48 name:HA         charge:   0.09000
unit:   49 name:HA         charge:   0.09000
unit:   50 name:HA         charge:   0.09000
unit:   51 name:HA         charge:   0.09000
unit:   52 name:HA         charge:   0.09000
unit:   53 name:HA         charge:   0.09000
unit:   54 name:HA         charge:   0.09000
unit:   55 name:HA         charge:   0.09000
unit:   56 name:HA         charge:   0.09000
unit:   57 name:HA         charge:   0.09000
unit:   58 name:HA         charge:   0.20000
unit:   59 name:HA         charge:   0.10000
unit:   60 name:HA         charge:   0.10000
unit:   61 name:HA         charge:   0.09000
unit:   62 name:HA         charge:   0.09000
unit:   63 name:HA         charge:   0.09000
unit:   64 name:HA         charge:   0.20000
unit:   65 name:HA         charge:   0.10000
unit:   66 name:HA         charge:   0.10000
unit:   67 name:HA         charge:   0.09000
unit:   68 name:HA         charge:   0.09000
unit:   69 name:HA         charge:   0.09000
unit:   70 name:HA         charge:   0.09000
unit:   71 name:HA         charge:   0.09000
unit:   72 name:HA         charge:   0.09000
unit:   73 name:HA         charge:   0.09000
 input_style: basic connectivity map                            
 nunit:            1
 nmaxcbmc:            1
 lpdbnames:  F
   using the Aqvist     force field
 charge_assignment: manual                        
   Building the input file for molecule type:     2
unit:    1 name:Ca+2       charge:   2.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
 Determining cyclic subunits for molecule type          1
 Determining cyclic subunits for molecule type          2
Default total charge on molecule   1 is  -2.00000
Default total charge on molecule   2 is   2.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: Standard Harmonic Length: 1.5220 Constant:   100643.3
Type:      5 Style: Standard Harmonic Length: 1.5300 Constant:   111965.7
Type:      6 Style: Standard Harmonic Length: 1.1110 Constant:   155493.9
Type:      7 Style: Standard Harmonic Length: 1.1110 Constant:   162035.7
Type:      9 Style: Standard Harmonic Length: 1.2600 Constant:   264188.7
Type:     32 Style: Standard Harmonic Length: 1.3350 Constant:   301930.0
Type:     38 Style: Standard Harmonic Length: 1.3800 Constant:   226447.5
Type:     39 Style: Standard Harmonic Length: 1.4432 Constant:   150864.3
Type:     40 Style: Standard Harmonic Length: 1.3464 Constant:   171445.9
Type:     42 Style: Standard Harmonic Length: 1.3716 Constant:   181158.0
Type:     45 Style: Standard Harmonic Length: 1.4900 Constant:   115739.8
Type:     52 Style: Standard Harmonic Length: 1.1000 Constant:   166061.5
Type:     55 Style: Standard Harmonic Length: 1.0900 Constant:   184982.4
Type:     83 Style: Standard Harmonic Length: 1.3757 Constant:   189813.3
Type:    186 Style: Standard Harmonic Length: 1.9580 Constant:   135969.1
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    108.000 Constant:    26167.3
Type:  14 Style: Charmm   Angle:    110.100 Constant:    13335.2
          UB Length: 2.1790 Constant:    11337.5
Type:  15 Style: Charmm   Angle:    109.000 Constant:    17864.2
          UB Length: 1.8020 Constant:     2717.4
Type:  19 Style: Charmm   Angle:    109.500 Constant:    16606.1
          UB Length: 2.1630 Constant:    15096.5
Type:  23 Style: Charmm   Angle:    108.400 Constant:    17864.2
          UB Length: 1.8020 Constant:     2717.4
Type:  28 Style: Charmm   Angle:    118.000 Constant:    20128.7
          UB Length: 2.3880 Constant:    25160.8
Type:  29 Style: Charmm   Angle:    124.000 Constant:    50321.7
          UB Length: 2.2250 Constant:    35225.2
Type:  82 Style: Standard Harmonic  Angle:    126.740 Constant:    35225.2
Type:  83 Style: Standard Harmonic  Angle:    125.120 Constant:    47403.0
Type:  84 Style: Standard Harmonic  Angle:    103.900 Constant:    70098.1
Type:  85 Style: Standard Harmonic  Angle:    121.500 Constant:    35225.2
Type:  86 Style: Standard Harmonic  Angle:    126.750 Constant:    35225.2
Type:  87 Style: Standard Harmonic  Angle:    106.510 Constant:    15499.1
Type:  91 Style: Standard Harmonic  Angle:    124.070 Constant:    30998.1
Type: 100 Style: Standard Harmonic  Angle:    120.000 Constant:    25160.8
Type: 102 Style: Standard Harmonic  Angle:    126.740 Constant:    32709.1
Type: 103 Style: Standard Harmonic  Angle:    126.750 Constant:    32709.1
Type: 105 Style: Standard Harmonic  Angle:    113.000 Constant:    35225.2
Type: 123 Style: Standard Harmonic  Angle:    120.500 Constant:    25160.8
Type: 124 Style: Standard Harmonic  Angle:    118.000 Constant:    25160.8
Type: 129 Style: Standard Harmonic  Angle:    117.440 Constant:     6390.9
Type: 132 Style: Standard Harmonic  Angle:    109.500 Constant:    25160.8
Type: 176 Style: Standard Harmonic  Angle:    111.540 Constant:    61392.4
Type: 177 Style: Standard Harmonic  Angle:    124.390 Constant:    44283.1
Type: 384 Style: Standard Harmonic  Angle:    128.050 Constant:    48384.3
Type: 390 Style: Standard Harmonic  Angle:     90.000 Constant:     7241.3
Torsion Types
Type:   2 Style: Amber/Charmm/Gromos Cosine Series n:   0
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   4 Style: Amber/Charmm/Gromos Cosine Series n:   0
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  11 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:      25.2 m:6.0 d: 3.1415927
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  36 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1509.6 m:2.0 d: 3.1415927
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  41 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    2012.9 m:2.0 d: 3.1415927
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  84 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:      98.1 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
Type:   3 Style: Harmonic  Angle:0.0000 k    48308.8
Type:   5 Style: Harmonic  Angle:0.0000 k    45289.5
Type:   6 Style: Harmonic  Angle:0.0000 k    10064.3
Type:   7 Style: Harmonic  Angle:3.1416 k    10064.3
Type:   8 Style: Harmonic  Angle:0.0000 k    14794.6
Type:  15 Style: Harmonic  Angle:0.0000 k    16455.2
Type:  36 Style: Harmonic  Angle:0.0000 k    69142.0
 Canonical 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   691.2300 g/mol
Molecular mass for molecule type     2 is    40.0800 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    0.01000    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.01000    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.01000
Box:     1 Initial calp:    0.05600
Box:     1 Initial kmax:     5
 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
   2 C             2 C              3.5636    55.3538     0.0000     3.5636    55.3538
   2 C             4 CC             3.5636    44.1571     0.0000     3.5636    44.1571
   2 C            39 CPA            3.3854    50.0694     0.0000     3.3854    50.0694
   2 C            40 CPB            3.3854    50.0694     0.0000     3.3854    50.0694
   2 C            43 CPM            3.3854    50.0694     0.0000     3.3854    50.0694
   2 C            47 CT2            3.7195    39.1411     0.0000     3.4745    16.6898
   2 C            48 CT3            3.6170    47.2059     0.0000     3.4745    16.6898
   2 C            59 HA             2.9578    24.7550     0.0000     2.9578    24.7550
   2 C            92 FE             2.3609     0.0000     0.0000     2.3609     0.0000
   2 C           115 NPH            3.4300    74.6391     0.0000     3.4300    74.6391
   2 C           125 OC             3.2963    57.8152     0.0000     3.2963    57.8152
   2 C           151 Ca+2           2.9878   111.9160     0.0000     1.7818     0.0000
   4 CC            4 CC             3.5636    35.2252     0.0000     3.5636    35.2252
   4 CC           39 CPA            3.3854    39.9416     0.0000     3.3854    39.9416
   4 CC           40 CPB            3.3854    39.9416     0.0000     3.3854    39.9416
   4 CC           43 CPM            3.3854    39.9416     0.0000     3.3854    39.9416
   4 CC           47 CT2            3.7195    31.2238     0.0000     3.4745    13.3139
   4 CC           48 CT3            3.6170    37.6573     0.0000     3.4745    13.3139
   4 CC           59 HA             2.9578    19.7476     0.0000     2.9578    19.7476
   4 CC           92 FE             2.3609     0.0000     0.0000     2.3609     0.0000
   4 CC          115 NPH            3.4300    59.5414     0.0000     3.4300    59.5414
   4 CC          125 OC             3.2963    46.1206     0.0000     3.2963    46.1206
   4 CC          151 Ca+2           2.9878    89.2781     0.0000     1.7818     0.0000
  39 CPA          39 CPA            3.2072    45.2895     0.0000     3.2072    45.2895
  39 CPA          40 CPB            3.2072    45.2895     0.0000     3.2072    45.2895
  39 CPA          43 CPM            3.2072    45.2895     0.0000     3.2072    45.2895
  39 CPA          47 CT2            3.5413    35.4044     0.0000     3.2963    15.0965
  39 CPA          48 CT3            3.4389    42.6993     0.0000     3.2963    15.0965
  39 CPA          59 HA             2.7796    22.3917     0.0000     2.7796    22.3917
  39 CPA          92 FE             2.1827     0.0000     0.0000     2.1827     0.0000
  39 CPA         115 NPH            3.2518    67.5136     0.0000     3.2518    67.5136
  39 CPA         125 OC             3.1181    52.2958     0.0000     3.1181    52.2958
  39 CPA         151 Ca+2           2.8096   101.2318     0.0000     1.6036     0.0000
  40 CPB          40 CPB            3.2072    45.2895     0.0000     3.2072    45.2895
  40 CPB          43 CPM            3.2072    45.2895     0.0000     3.2072    45.2895
  40 CPB          47 CT2            3.5413    35.4044     0.0000     3.2963    15.0965
  40 CPB          48 CT3            3.4389    42.6993     0.0000     3.2963    15.0965
  40 CPB          59 HA             2.7796    22.3917     0.0000     2.7796    22.3917
  40 CPB          92 FE             2.1827     0.0000     0.0000     2.1827     0.0000
  40 CPB         115 NPH            3.2518    67.5136     0.0000     3.2518    67.5136
  40 CPB         125 OC             3.1181    52.2958     0.0000     3.1181    52.2958
  40 CPB         151 Ca+2           2.8096   101.2318     0.0000     1.6036     0.0000
  43 CPM          43 CPM            3.2072    45.2895     0.0000     3.2072    45.2895
  43 CPM          47 CT2            3.5413    35.4044     0.0000     3.2963    15.0965
  43 CPM          48 CT3            3.4389    42.6993     0.0000     3.2963    15.0965
  43 CPM          59 HA             2.7796    22.3917     0.0000     2.7796    22.3917
  43 CPM          92 FE             2.1827     0.0000     0.0000     2.1827     0.0000
  43 CPM         115 NPH            3.2518    67.5136     0.0000     3.2518    67.5136
  43 CPM         125 OC             3.1181    52.2958     0.0000     3.1181    52.2958
  43 CPM         151 Ca+2           2.8096   101.2318     0.0000     1.6036     0.0000
  47 CT2          47 CT2            3.8754    27.6769     0.0000     3.3854     5.0322
  47 CT2          48 CT3            3.7730    33.3796     0.0000     3.3854     5.0322
  47 CT2          59 HA             3.1137    17.5044     0.0000     2.8687     7.4639
  47 CT2          92 FE             2.5168     0.0000     0.0000     2.2718     0.0000
  47 CT2         115 NPH            3.5859    52.7778     0.0000     3.3409    22.5045
  47 CT2         125 OC             3.4522    40.8815     0.0000     3.2072    17.4319
  47 CT2         151 Ca+2           3.1437    79.1365     0.0000     1.6927     0.0000
  48 CT3          48 CT3            3.6705    40.2573     0.0000     3.3854     5.0322
  48 CT3          59 HA             3.0112    21.1111     0.0000     2.8687     7.4639
  48 CT3          92 FE             2.4143     0.0000     0.0000     2.2718     0.0000
  48 CT3         115 NPH            3.4834    63.6524     0.0000     3.3409    22.5045
  48 CT3         125 OC             3.3498    49.3050     0.0000     3.2072    17.4319
  48 CT3         151 Ca+2           3.0413    95.4423     0.0000     1.6927     0.0000
  59 HA           59 HA             2.3520    11.0708     0.0000     2.3520    11.0708
  59 HA           92 FE             1.7551     0.0000     0.0000     1.7551     0.0000
  59 HA          115 NPH            2.8241    33.3796     0.0000     2.8241    33.3796
  59 HA          125 OC             2.6905    25.8557     0.0000     2.6905    25.8557
  59 HA          151 Ca+2           2.3820    50.0503     0.0000     1.1760     0.0000
  92 FE           92 FE             1.1582     0.0000     0.0000     1.1582     0.0000
  92 FE          115 NPH            2.2272     0.0000     0.0000     2.2272     0.0000
  92 FE          125 OC             2.0936     0.0000     0.0000     2.0936     0.0000
  92 FE          151 Ca+2           1.7851     0.0000     0.0000     0.5791     0.0000
 115 NPH         115 NPH            3.2963   100.6433     0.0000     3.2963   100.6433
 115 NPH         125 OC             3.1627    77.9580     0.0000     3.1627    77.9580
 115 NPH         151 Ca+2           2.8542   150.9075     0.0000     1.6482     0.0000
 125 OC          125 OC             3.0291    60.3860     0.0000     3.0291    60.3860
 125 OC          151 Ca+2           2.7205   116.8924     0.0000     1.5145     0.0000
 151 Ca+2        151 Ca+2           2.4120   226.2750     0.0000     0.0000     0.0000

Number of MC cycles:                  100
Number of molecules:                    2
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box          2
Molecules of type   1 :          1
Molecules of type   2 :          1
 total vibration        27947.489 [K]        55.53769 [kcal/mol]
    regular             27947.489 [K]        55.53769 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            38833.402 [K]        77.17035 [kcal/mol]
    regular             38833.402 [K]        77.17035 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion         203423.119 [K]       404.24565 [kcal/mol]
    regular              3251.964 [K]         6.46235 [kcal/mol]
    improper           200171.155 [K]       397.78329 [kcal/mol]
 total nonbond           -528.093 [K]        -1.04943 [kcal/mol]
    intramolecular       -528.093 [K]        -1.04943 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic       -39144.437 [K]       -77.78844 [kcal/mol]
    real space         -14457.956 [K]       -28.73108 [kcal/mol]
      intramolec.       -9858.714 [K]       -19.59139 [kcal/mol]
      intermolec.       -4599.243 [K]        -9.13969 [kcal/mol]
    self               -44588.189 [K]       -88.60635 [kcal/mol]
    correction           8318.777 [K]        16.53120 [kcal/mol]
    recip sum           11582.932 [K]        23.01779 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            230531.4813 [K]           458.115812 [kcal/mol]
 initial virial pressure in box  1 =        -162.23

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
              Updating maximum translational/rotational displacements
        10 B: 1  0.2214E+06  0.1000E+07       -162.2     1    1
              Updating maximum translational/rotational displacements
        20 B: 1  0.2108E+06  0.1000E+07       -162.2     1    1
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.12143881E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.22072696E+06
BA Box: 1 Inter vdw       -.35856418E+01
BA Box: 1 Angle           0.38833402E+05
BA Box: 1 Torsion         0.20352447E+06
BA Box: 1 Intra vdw       0.43191632E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.27947489E+05
BA Box: 1 Coulomb         -.50006728E+05
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.10000000E-02
BA Box: 1 Number density [nm-3] Type   2 0.10000000E-02
BA Box: 1 Mol Fraction Type   1 0.50000000E+00
BA Box: 1 Mol Fraction Type   2 0.50000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        4.45914
BA Box: 1 Radius of Gyration Type:  2        0.00000
              Updating maximum translational/rotational displacements
        30 B: 1  0.1974E+06  0.1000E+07       -162.2     1    1
              Updating maximum translational/rotational displacements
        40 B: 1  0.1474E+06  0.1000E+07       -162.2     1    1
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.12143881E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.18710493E+06
BA Box: 1 Inter vdw       -.13581135E+03
BA Box: 1 Angle           0.38833402E+05
BA Box: 1 Torsion         0.20462729E+06
BA Box: 1 Intra vdw       0.16705684E+04
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.27947489E+05
BA Box: 1 Coulomb         -.85838009E+05
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.10000000E-02
BA Box: 1 Number density [nm-3] Type   2 0.10000000E-02
BA Box: 1 Mol Fraction Type   1 0.50000000E+00
BA Box: 1 Mol Fraction Type   2 0.50000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        4.66961
BA Box: 1 Radius of Gyration Type:  2        0.00000
              Updating maximum translational/rotational displacements
        50 B: 1  0.1270E+06  0.1000E+07       -162.2     1    1
              Updating maximum translational/rotational displacements
        60 B: 1  0.1248E+06  0.1000E+07       -162.2     1    1
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.12143881E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.13215089E+06
BA Box: 1 Inter vdw       -.31156809E+03
BA Box: 1 Angle           0.38833402E+05
BA Box: 1 Torsion         0.21859398E+06
BA Box: 1 Intra vdw       0.36372229E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.27947489E+05
BA Box: 1 Coulomb         -.15327613E+06
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.10000000E-02
BA Box: 1 Number density [nm-3] Type   2 0.10000000E-02
BA Box: 1 Mol Fraction Type   1 0.50000000E+00
BA Box: 1 Mol Fraction Type   2 0.50000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        4.66004
BA Box: 1 Radius of Gyration Type:  2        0.00000
              Updating maximum translational/rotational displacements
        70 B: 1  0.9002E+05  0.1000E+07       -162.2     1    1
              Updating maximum translational/rotational displacements
        80 B: 1  0.8944E+05  0.1000E+07       -162.2     1    1
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.12143881E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.92889430E+05
BA Box: 1 Inter vdw       -.35083044E+03
BA Box: 1 Angle           0.38833402E+05
BA Box: 1 Torsion         0.22021341E+06
BA Box: 1 Intra vdw       -.79703339E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.27947489E+05
BA Box: 1 Coulomb         -.19295701E+06
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.10000000E-02
BA Box: 1 Number density [nm-3] Type   2 0.10000000E-02
BA Box: 1 Mol Fraction Type   1 0.50000000E+00
BA Box: 1 Mol Fraction Type   2 0.50000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        4.63649
BA Box: 1 Radius of Gyration Type:  2        0.00000
              Updating maximum translational/rotational displacements
        90 B: 1  0.7998E+05  0.1000E+07       -162.2     1    1
              Updating maximum translational/rotational displacements
       100 B: 1  0.7117E+05  0.1000E+07       -162.2     1    1
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.10000000E+07
BA Box: 1 V^2 [A^6] 0.10000000E+13
BA Box: 1 Specific density [g/ml] 0.12143881E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.78177429E+05
BA Box: 1 Inter vdw       -.40386884E+03
BA Box: 1 Angle           0.38833402E+05
BA Box: 1 Torsion         0.21351934E+06
BA Box: 1 Intra vdw       -.27958349E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.27947489E+05
BA Box: 1 Coulomb         -.20143935E+06
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.10000000E-02
BA Box: 1 Number density [nm-3] Type   2 0.10000000E-02
BA Box: 1 Mol Fraction Type   1 0.50000000E+00
BA Box: 1 Mol Fraction Type   2 0.50000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        4.59754
BA Box: 1 Radius of Gyration Type:  2        0.00000

 +++++ end of markov chain +++++

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)     100.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000     100.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000     100.00000

* Pivot Torsional Moves *
 Molecule type:            1  Box:            1
 Torsional Atoms  Attempts  Accepted  % Accepted
   8  12         5         0      0.00
   9  11        10         4     40.00
  11   9         7         3     42.86
  12   8         5         0      0.00
  12  13         5         3     60.00
  13  14         1         1    100.00
  14  13        12         4     33.33
  19  22        16        10     62.50
  20  23        11         0      0.00
  22  19        10         1     10.00
  23  20         7         0      0.00
  23  24         3         0      0.00
  24  23        10         0      0.00
  27  30        16         6     37.50
  28  31        11         1      9.09
  30  27         8         3     37.50
  31  28         7         0      0.00
  31  32         4         1     25.00
  32  31         6         1     16.67
  35  38         9         7     77.78
  36  39         8         3     37.50
  38  35         9         0      0.00
  39  36         2         0      0.00
  39  40         4         1     25.00
  40  39         1         0      0.00
  40  41         6         3     50.00
  41  40         7         2     28.57
totals:        200        54     27.00
* Pivot breakdown by size of move *
 Box:            1
 Size of Move  Attempts  Accepted  % Accepted
    0.00   30.00        28         6     21.43
   30.00   60.00        37        12     32.43
   60.00   90.00        27         7     25.93
   90.00  120.00        40        11     27.50
  120.00  150.00        37         9     24.32
  150.00  180.00        31         9     29.03
         totals:       200        54     27.00

Final Energies for Box     1
Total molecules in this box          2
Molecules of type   1 :          1
Molecules of type   2 :          1
 total vibration        27947.489 [K]        55.53769 [kcal/mol]
    regular             27947.489 [K]        55.53769 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            38833.402 [K]        77.17035 [kcal/mol]
    regular             38833.402 [K]        77.17035 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion         211662.581 [K]       420.61923 [kcal/mol]
    regular             11491.426 [K]        22.83594 [kcal/mol]
    improper           200171.155 [K]       397.78329 [kcal/mol]
 total nonbond           -428.765 [K]        -0.85205 [kcal/mol]
    intramolecular         24.431 [K]         0.04855 [kcal/mol]
    2-body nonbond       -453.196 [K]        -0.90060 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic      -206842.959 [K]      -411.04161 [kcal/mol]
    real space        -170804.362 [K]      -339.42514 [kcal/mol]
      intramolec.        2311.702 [K]         4.59385 [kcal/mol]
      intermolec.     -173116.065 [K]      -344.01899 [kcal/mol]
    self               -44588.189 [K]       -88.60635 [kcal/mol]
    correction           8317.457 [K]        16.52858 [kcal/mol]
    recip sum             232.135 [K]         0.46130 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             71171.7478 [K]           141.433625 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.10000E+04
 Volume^2               nm^6       0.10000E+07
 Molecule Number                1        1.000
 Molecule Number                2        1.000
 Molar Volume         ml/mol       0.30110E+06
 Specific Density       g/ml        0.00121439
 Number Density         nm-3    1      0.00100
 Number Density         nm-3    2      0.00100
 Mole Fraction                  1    0.5000000
 Mole Fraction                  2    0.5000000
 Radius of Gyration        A    1    4.6045625
 Radius of Gyration        A    2    0.0000000
 Ideal Pressure          kPa       0.82864E+01
 Ideal p_i <N/V>kT       kPa    1  0.41432E+01
 Ideal p_i <N/V>kT       kPa    2  0.41432E+01
 Total Classical           K        0.1422E+06
 Inter vdw                 K       -0.2411E+03
 Angle                     K        0.3883E+05
 Torsion                   K        0.2121E+06
 Intra vdw                 K        0.2779E+03
 External Field            K        0.0000E+00
 Vibration                 K        0.2795E+05
 Coulomb                   K       -0.1367E+06
 Tail vdw                  K        0.0000E+00
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol        0.1182E+04
 C_v: T^2<H^2>-<H>^2 J/K mol        0.2822E+06

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.12144E-02  0.00000E+00
 Total Classical                K        1  0.14221E+06  0.54432E+05
 Inter vdw                      K        1 -0.24113E+03  0.14900E+03
 Angle                          K        1  0.38833E+05  0.00000E+00
 Torsion                        K        1  0.21210E+06  0.69195E+04
 Intra vdw                      K        1  0.27792E+03  0.82908E+03
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.27947E+05  0.00000E+00
 Coulomb                        K        1 -0.13670E+06  0.59554E+05
 Tail vdw                       K        1  0.00000E+00  0.00000E+00
 Solvation                      K        1  0.00000E+00  0.00000E+00
 Number Density              nm-3    1   1  0.10000E-02  0.00000E+00
 Number Density              nm-3    2   1  0.10000E-02  0.00000E+00
 Mole Fraction                       1   1    0.5000000    0.0000000
 Mole Fraction                       2   1    0.5000000    0.0000000
 Molarity                       M    1   1  0.16611E-02  0.00000E+00
 Molarity                       M    2   1  0.16611E-02  0.00000E+00
 Radius of Gyration             A    1   1      4.60456      0.07684
 Radius of Gyration             A    2   1      0.00000      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.22072696E+06 0.12143881E-02 0.00000000E+00 0.50000000 0.50000000
    2 0.18710493E+06 0.12143881E-02 0.00000000E+00 0.50000000 0.50000000
    3 0.13215089E+06 0.12143881E-02 0.00000000E+00 0.50000000 0.50000000
    4 0.92889430E+05 0.12143881E-02 0.00000000E+00 0.50000000 0.50000000
    5 0.78177429E+05 0.12143881E-02 0.00000000E+00 0.50000000 0.50000000
