MCCCS Towhee - Version 7.0.4 (September 18 2012)
Copyright (C) <2012> Marcus G. Martin
Code Contributors for 2012: Marcus G. Martin;
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: 2
nmolectyp: 1 999
numboxes: 1
stepstyle: cycles
nstep: 100
printfreq: 10
blocksize: 20
moviefreq: 10
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10
pressurefreq: 1
trmaxdispfreq: 5
volmaxdispfreq: 10
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_HardSphere
classical_potential: Hard Sphere
READCLASSICAL: pot_num: 9 potential name: Hard Sphere
classical_mixrule: Arithmetic
radial_pressure_delta: 0.100000E-01
electrostatic_form: none
Setting up force field parameters from files
opening forcefield file: 1
Arithmetic mean of all nonbond parameters
default max_bond_length: 3.00
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc full cbmc
Box: 1 initlattice: simple cubic simple cubic
Box: 1 initmol: 1 999
Box: 1 inix,iniy,iniz: 10 10 10
Box idim hmatrix: 1 1 11.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 11.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 11.00000
pmtracm: 1.00000
pmtcmt: 0.100000E-02 1.00000
rmtrac: 0.500000
tatrac: 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: 1
nmaxcbmc: 1
lpdbnames: F
using the HardSphere force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:hs1.0 charge: 0.00000
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the HardSphere force field
charge_assignment: manual
Building the input file for molecule type: 2
unit: 1 name:hs1.0 charge: 0.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
for molecule type 2
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Default total charge on molecule 1 is 0.00000
Default total charge on molecule 2 is 0.00000
Total charge in the simulation system: 0.00000
Bond Types
No Bond Types
Angle Types
No Angle Types
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
Molecular mass for molecule type 1 is 0.6022 g/mol
Molecular mass for molecule type 2 is 0.6022 g/mol
Calling initconf
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
Box idim hinverse: 1 1 0.09091 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.09091 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.09091
INITCONF: building template for molecule type: 1
Initial Structure Growth Trial: 1
INITCONF: building template for molecule type: 2
Initial Structure Growth Trial: 1
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Hard Sphere potential
u(r) = infinity for r < sigma
u(r) = 0 for r > sigma
Num. Atom(i) Num. Atom(j) sigma
1 hs1.0 1 hs1.0 1.000
Number of MC cycles: 100
Number of molecules: 1000
Temperature [K]: 300.00000
Initial Energies for Box 1
Total molecules in this box 1000
Molecules of type 1 : 1
Molecules of type 2 : 999
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 0.000 [K] 0.00000 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 0.00000000 [K] 0.0000000000 [kcal/mol]
initial radial pressure in box 1 = 3112839.50
+++++ 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 2. 1. 0.500000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4998. 1088. 0.217687
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 5. 1. 0.200000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4995. 2115. 0.184348
10 B: 1 0.0000E+00 0.1331E+04 3167971.6 1 999
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 4. 0. 0.020000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4996. 2207. 0.162872
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 6. 6. 0.040000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4994. 2332. 0.152110
20 B: 1 0.0000E+00 0.1331E+04 3183381.2 1 999
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.13310000E+04
BA Box: 1 V^2 [A^6] 0.17715610E+07
BA Box: 1 Specific density [g/ml] 0.75131489E+00
BA Box: 1 Total Classical 0.00000000E+00
BA Box: 1 Inter vdw 0.00000000E+00
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 0.00000000E+00
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 0.75131480E+00
BA Box: 1 Number density [nm-3] Type 2 0.75056349E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E-02
BA Box: 1 Mol Fraction Type 2 0.99900000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 0.00000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 6. 6. 0.080000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4994. 2487. 0.151501
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 4. 3. 0.120000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4996. 2470. 0.149803
30 B: 1 0.0000E+00 0.1331E+04 3191257.3 1 999
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3. 3. 0.240000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4997. 2514. 0.150732
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 4. 2. 0.240000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4996. 2515. 0.151758
40 B: 1 0.0000E+00 0.1331E+04 3184066.1 1 999
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.13310000E+04
BA Box: 1 V^2 [A^6] 0.17715610E+07
BA Box: 1 Specific density [g/ml] 0.75131489E+00
BA Box: 1 Total Classical 0.00000000E+00
BA Box: 1 Inter vdw 0.00000000E+00
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 0.00000000E+00
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 0.75131480E+00
BA Box: 1 Number density [nm-3] Type 2 0.75056349E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E-02
BA Box: 1 Mol Fraction Type 2 0.99900000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 0.00000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 5. 2. 0.192000
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4995. 2546. 0.154705
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 5. 4. 0.307200
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4995. 2473. 0.153187
50 B: 1 0.0000E+00 0.1331E+04 3173108.2 1 999
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 4. 2. 0.307200
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4996. 2556. 0.156744
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 5. 4. 0.491520
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4995. 2581. 0.161984
60 B: 1 0.0000E+00 0.1331E+04 3174820.3 1 999
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.13310000E+04
BA Box: 1 V^2 [A^6] 0.17715610E+07
BA Box: 1 Specific density [g/ml] 0.75131489E+00
BA Box: 1 Total Classical 0.00000000E+00
BA Box: 1 Inter vdw 0.00000000E+00
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 0.00000000E+00
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 0.75131480E+00
BA Box: 1 Number density [nm-3] Type 2 0.75056349E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E-02
BA Box: 1 Mol Fraction Type 2 0.99900000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 0.00000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3. 1. 0.327680
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4997. 2515. 0.163054
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 5. 3. 0.393216
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4995. 2584. 0.168701
70 B: 1 0.0000E+00 0.1331E+04 3175847.7 1 999
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 7. 6. 0.674085
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4993. 2526. 0.170695
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3. 1. 0.449390
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4997. 2394. 0.163556
80 B: 1 0.0000E+00 0.1331E+04 3182696.4 1 999
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.13310000E+04
BA Box: 1 V^2 [A^6] 0.17715610E+07
BA Box: 1 Specific density [g/ml] 0.75131489E+00
BA Box: 1 Total Classical 0.00000000E+00
BA Box: 1 Inter vdw 0.00000000E+00
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 0.00000000E+00
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 0.75131480E+00
BA Box: 1 Number density [nm-3] Type 2 0.75056349E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E-02
BA Box: 1 Mol Fraction Type 2 0.99900000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 0.00000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3. 1. 0.299593
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4997. 2589. 0.169480
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 10. 5. 0.299593
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4990. 2526. 0.171586
90 B: 1 0.0000E+00 0.1331E+04 3175505.2 1 999
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 5. 0. 0.029959
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4995. 2525. 0.173475
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 3. 3. 0.059919
Box: 1 Molecule: 2 Attempts Accepted New Displacement
Translate COM 4997. 2565. 0.178092
100 B: 1 0.0000E+00 0.1331E+04 3172423.3 1 999
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.13310000E+04
BA Box: 1 V^2 [A^6] 0.17715610E+07
BA Box: 1 Specific density [g/ml] 0.75131489E+00
BA Box: 1 Total Classical 0.00000000E+00
BA Box: 1 Inter vdw 0.00000000E+00
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 0.00000000E+00
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 0.75131480E+00
BA Box: 1 Number density [nm-3] Type 2 0.75056349E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E-02
BA Box: 1 Mol Fraction Type 2 0.99900000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
BA Box: 1 Radius of Gyration Type: 2 0.00000
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 11.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 11.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 11.00000
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 92. Accepted: 54. Accepted: 58.696 %
Molecule: 2 Box: 1 Attempts: 99908. Accepted: 48108. Accepted: 48.152 %
Final Energies for Box 1
Total molecules in this box 1000
Molecules of type 1 : 1
Molecules of type 2 : 999
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 0.000 [K] 0.00000 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 0.00000000 [K] 0.0000000000 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.13310E+01
Volume^2 nm^6 0.17716E+01
Molecule Number 1 1.000
Molecule Number 2 999.000
Molar Volume ml/mol 0.80153E+00
Specific Density g/ml 0.75131489
Number Density nm-3 1 0.75131
Number Density nm-3 2 750.56349
Mole Fraction 1 0.0010000
Mole Fraction 2 0.9990000
Radius of Gyration A 1 0.0000000
Radius of Gyration A 2 0.0000000
Radial Pressure kPa 0.31756E+07
Radial p_i <x_i><p_v> kPa 1 0.31756E+04
Radial p_i <x_i><p_v> kPa 2 0.31725E+07
Ideal Pressure kPa 0.31128E+07
Ideal p_i <N/V>kT kPa 1 0.31128E+04
Ideal p_i <N/V>kT kPa 2 0.31097E+07
Total Classical K 0.0000E+00
Inter vdw K 0.0000E+00
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 0.0000E+00
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 0.0000E+00
pV: <p><V> kJ/mol 0.2545E+04
H: <U> + <p><V> kJ/mol 0.2545E+04
H: <U + pV> kJ/mol 0.2545E+04
S: (<H> - <G>)/T kJ/K mol 0.8482E+01
Z: <p><V>/<N>RT 1.020175
C_v: T^2<H^2>-<H>^2 J/K mol 0.0000E+00
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.75131E+00 0.00000E+00
Radial Pressure kPa 1 0.31756E+07 0.60705E+04
Total Classical K 1 0.00000E+00 0.00000E+00
Inter vdw K 1 0.00000E+00 0.00000E+00
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 0.00000E+00 0.00000E+00
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 0.75131E+00 0.00000E+00
Number Density nm-3 2 1 0.75056E+03 0.00000E+00
Mole Fraction 1 1 0.0010000 0.0000000
Mole Fraction 2 1 0.9990000 0.0000000
Molarity M 1 1 0.12480E+01 0.00000E+00
Molarity M 2 1 0.12468E+04 0.00000E+00
Radius of Gyration A 1 1 0.00000 0.00000
Radius of Gyration A 2 1 0.00000 0.00000
-----block averages ------
Box: 1
Block Energy Density Radial Press. Mol fracs
1 0.00000000E+00 0.75131489E+00 0.31646158E+07 0.00100000 0.99900000
2 0.00000000E+00 0.75131489E+00 0.31828333E+07 0.00100000 0.99900000
3 0.00000000E+00 0.75131489E+00 0.31787926E+07 0.00100000 0.99900000
4 0.00000000E+00 0.75131489E+00 0.31766181E+07 0.00100000 0.99900000
5 0.00000000E+00 0.75131489E+00 0.31753511E+07 0.00100000 0.99900000
Please see towhee_citations for a list of suggested citations for this simulation
