 MCCCS Towhee - Version 7.0.1   (August 18 2001)    
 Copyright (C) <2011> Marcus G. Martin
 Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
 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         
 ensemble: nvt                           
 temperature:  300.000    
 nmolty:            1
 nmolectyp:          570
 numboxes:            1
 stepstyle: cycles  
 nstep:           10
 printfreq:            1
 blocksize:            2
 moviefreq:            1
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:            1
 pressurefreq:         2000
 trmaxdispfreq:            1
 volmaxdispfreq:            5
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_SPC-E                                                             
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  T
 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
 Lorentz-Berthelot Mixing rules
 Arithmetic mean of sigma terms
 Geometric mean of epsilon term
default max_bond_length:  3.00
 nfield:            1
Field:     1 fieldtype: Hard Wall           
 hrdbox:            1
 hrdxyz: z          
 hrdcen:  0.00000    
 hrdrad:  26.0000    
 hrd_repulsion_style: centers    
 Centers of all atoms are excluded from the hard wall
 hrd_energy_type: infinite   
 Infinitely high energy inside of wall
 No solvation model used
 linit:  F
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:       570
Box:  1 inix,iniy,iniz:         8          8         11
Box idim hmatrix:    1 1   22.17487    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   24.00500    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   80.00000
 pm1boxcbswap: 0.500000E-01
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  8.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  8.00000    
 pmcb:  0.00000    
 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: 0.550000    
 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:            3
 nmaxcbmc:            3
 lpdbnames:  F
   using the SPC-E      force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:OW         charge:  -0.84760
unit:    2 name:HW         charge:   0.42380
unit:    3 name:HW         charge:   0.42380
 Verifying input structures are consistent
Determining CBMC bond distributions
     for molecule type     1
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
 Determining cyclic subunits for molecule type          1
Default total charge on molecule   1 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: Fixed  Length: 1.0000
Angle Types
Type:   1 Style: Fixed Angle  Angle:    109.470
Torsion Types
   No Torsion Types
Improper Torsion Types
   No Improper Types
 Canonical ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC
 External fields specified
 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    18.0148 g/mol
 Reading in initial conformation from towhee_inital
Initial version:    6
towhee_input random number generator     5 overrides towhee_initial random number generator     0
Selected random number generator DX-1597-2-7 and single integer seed    1302002
Testing random number generator using the single integer seed
    0.812479  0.687663  0.080298  0.200888  0.516914
10 million RNG sum (approximately 5 million):   4999978.2264809748
 new maximum displacements read from towhee_initial
box:     1
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:   0.153053
 Max displacement for rotation:   0.672082
 Max disp. for unit cell perturbation

 new box dimensions read from towhee_initial
 Box  1 hmatrix(1,x):       22.17487       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      24.00500       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      80.00000

Box:     1 Initial calp:    0.25254
Box:     1 Initial kmax:     5
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with a shift to zero at the cut-off
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)         sigma    epsilon      shift     1-4sig     1-4eps
   1 OW            1 OW             3.1656    78.1970    -0.3144     0.0000     0.0000
   1 OW            2 HW             1.5828     0.0000     0.0000     0.0000     0.0000
   2 HW            2 HW             0.0000     0.0000     0.0000     0.0000     0.0000

Number of MC cycles:                   10
Number of molecules:                  570
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box        570
Molecules of type   1 :        570
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle                0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        2208926.827 [K]      4389.61439 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    2208926.827 [K]      4389.61439 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic     -1602668.025 [K]     -3184.84729 [kcal/mol]
    real space       -1561591.107 [K]     -3103.21859 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.    -1561591.107 [K]     -3103.21859 [kcal/mol]
    self            -14624339.805 [K]    -29061.71975 [kcal/mol]
    correction       14480427.122 [K]     28775.73419 [kcal/mol]
    recip sum          102835.765 [K]       204.35686 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            606258.8021 [K]          1204.767097 [kcal/mol]
 initial virial pressure in box  1 =     3193710.13

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            293.       177.   0.184918
         Rotate           254.       106.   0.560950
         1 B: 1  0.3630E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            299.       184.   0.227591
         Rotate           248.        83.   0.375475
         2 B: 1  0.1906E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.38125643E+06
BA Box: 1 Inter vdw       0.21108982E+07
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.17296418E+07
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 Number density [nm-3] Type   1 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
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        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            257.       141.   0.249730
         Rotate           275.       142.   0.387763
         3 B: 1 -0.1630E+04  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            296.       157.   0.264917
         Rotate           250.       119.   0.369150
         4 B: 1 -0.1583E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.38940591E+04
BA Box: 1 Inter vdw       0.19533107E+07
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.19494166E+07
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 Number density [nm-3] Type   1 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
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        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            254.       130.   0.271174
         Rotate           284.       143.   0.371750
         5 B: 1 -0.3490E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            280.       140.   0.271174
         Rotate           270.       116.   0.319430
         6 B: 1 -0.4897E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.33908824E+06
BA Box: 1 Inter vdw       0.17837068E+07
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.21227951E+07
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 Number density [nm-3] Type   1 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
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        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            268.       142.   0.287364
         Rotate           281.       137.   0.311472
         7 B: 1 -0.6307E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            291.       128.   0.252801
         Rotate           241.       112.   0.289501
         8 B: 1 -0.7558E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.62699118E+06
BA Box: 1 Inter vdw       0.16334212E+07
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.22604124E+07
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 Number density [nm-3] Type   1 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
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        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            276.       165.   0.302262
         Rotate           266.       124.   0.269911
         9 B: 1 -0.8740E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            289.       156.   0.326318
         Rotate           253.       136.   0.290181
        10 B: 1 -0.9745E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.87750665E+06
BA Box: 1 Inter vdw       0.14904836E+07
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.23679903E+07
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 Number density [nm-3] Type   1 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
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        0.32821

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      22.17487       0.00000       0.00000
  hmatrix(2,x)       0.00000      24.00500       0.00000
  hmatrix(3,x)       0.00000       0.00000      80.00000

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:     275 Grown:     270 Accepted:       5

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:           2803. Accepted:           1520. Accepted:  54.228 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:           2622. Accepted:           1218. Accepted:  46.453 %

Final Energies for Box     1
Total molecules in this box        570
Molecules of type   1 :        570
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle                0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        1426416.467 [K]      2834.59740 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    1426416.467 [K]      2834.59740 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic     -2400961.300 [K]     -4771.22833 [kcal/mol]
    real space       -2298664.322 [K]     -4567.94216 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.    -2298664.322 [K]     -4567.94216 [kcal/mol]
    self            -14624339.805 [K]    -29061.71975 [kcal/mol]
    correction       14480427.122 [K]     28775.73419 [kcal/mol]
    recip sum           41615.705 [K]        82.69939 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -974544.8330 [K]         -1936.630932 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.42585E+02
 Volume^2               nm^6       0.18134E+04
 Molecule Number                1      570.000
 Molar Volume         ml/mol       0.44991E+02
 Specific Density       g/ml        0.40041244
 Number Density         nm-3    1     13.38512
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    0.3282120
 Ideal Pressure          kPa       0.55457E+05
 Ideal p_i <N/V>kT       kPa    1  0.55457E+05
 Total Classical           K       -0.2917E+06
 Inter vdw                 K        0.1794E+07
 Angle                     K        0.0000E+00
 Torsion                   K        0.0000E+00
 Intra vdw                 K        0.0000E+00
 External Field            K        0.0000E+00
 Vibration                 K        0.0000E+00
 Coulomb                   K       -0.2086E+07
 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       -0.2425E+04
 C_v: T^2<H^2>-<H>^2 J/K mol        0.1928E+08

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.40041E+00  0.00000E+00
 Total Classical                K        1 -0.29169E+06  0.44678E+06
 Inter vdw                      K        1  0.17944E+07  0.22082E+06
 Angle                          K        1  0.00000E+00  0.00000E+00
 Torsion                        K        1  0.00000E+00  0.00000E+00
 Intra vdw                      K        1  0.00000E+00  0.00000E+00
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.00000E+00  0.00000E+00
 Coulomb                        K        1 -0.20861E+07  0.22669E+06
 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  0.13385E+02  0.00000E+00
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.22234E+02  0.00000E+00
 Radius of Gyration             A    1   1      0.32821      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.38125643E+06 0.40041244E+00 0.00000000E+00 1.00000000
    2 0.38940591E+04 0.40041244E+00 0.00000000E+00 1.00000000
    3 -.33908824E+06 0.40041244E+00 0.00000000E+00 1.00000000
    4 -.62699118E+06 0.40041244E+00 0.00000000E+00 1.00000000
    5 -.87750665E+06 0.40041244E+00 0.00000000E+00 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
