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: 10.0000
nmolty: 1
nmolectyp: 1
numboxes: 1
stepstyle: cycles
nstep: 10000
printfreq: 1000
blocksize: 2000
moviefreq: 100000
backupfreq: 10000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 1000
pressurefreq: 0
trmaxdispfreq: 1000
volmaxdispfreq: 10000000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_DREIDING
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Geometric
lshift: F
ltailc: F
rmin: 1.00000
rcut: 14.0000
rcutin: 10.0000
electrostatic_form: none
Setting up force field parameters from files
opening forcefield file: 1
Geometric Mixing rules
Geometric mean of all nonbond coefficients
max_bond_length: 6.00000
No solvation model used
linit: T
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
pm1boxcbswap: 0.00000
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: 1.00000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.670000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 0.500000
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004
Original Coupled-Decoupled formulation from
M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
with a decoupled bond length selection from
M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: default ideal
input_style: basic connectivity map
nunit: 12
nmaxcbmc: 12
lpdbnames: F
using the DREIDING force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:C_R charge: 0.00000
unit: 2 name:H_ charge: 0.00000
unit: 3 name:C_R charge: 0.00000
unit: 4 name:H_ charge: 0.00000
unit: 5 name:C_R charge: 0.00000
unit: 6 name:H_ charge: 0.00000
unit: 7 name:C_R charge: 0.00000
unit: 8 name:H_ charge: 0.00000
unit: 9 name:C_R charge: 0.00000
unit: 10 name:H_ charge: 0.00000
unit: 11 name:C_R charge: 0.00000
unit: 12 name:H_ charge: 0.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
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: 6 Style: Standard Harmonic Length: 1.0200 Constant: 176125.8
Type: 171 Style: Standard Harmonic Length: 1.3900 Constant: 264188.7
Angle Types
Type: 6 Style: Harmonic Cosine Angle: 120.000 Constant: 33547.8
Torsion Types
Type: 64 Style: K[1 - Cos(n (phi - phi_0))]
K: 6290.208 n: 2.000 phi_0: 3.142
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
Type: 1 Style: k[1 - Cos(phi)] k: 6709.5547
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 78.1134 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 0.03333 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.03333 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.03333
INITCONF: building template for molecule type: 1
Initial Structure Growth Trial: 1
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
1 H_ 1 H_ 2.8464 7.6489 0.0000 2.8464 7.6489
1 H_ 6 C_R 3.1441 19.1323 0.0000 3.1441 19.1323
6 C_R 6 C_R 3.4730 47.8559 0.0000 3.4730 47.8559
Number of MC cycles: 10000
Number of molecules: 1
Temperature [K]: 10.00000
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 3351377.771 [K] 6659.91100 [kcal/mol]
regular 3351377.771 [K] 6659.91100 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 81185.498 [K] 161.33311 [kcal/mol]
regular 81185.498 [K] 161.33311 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 5149.980 [K] 10.23412 [kcal/mol]
regular 5028.009 [K] 9.99174 [kcal/mol]
improper 121.971 [K] 0.24238 [kcal/mol]
total nonbond 1712.460 [K] 3.40303 [kcal/mol]
intramolecular 1712.460 [K] 3.40303 [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 3439425.7090 [K] 6834.881260 [kcal/mol]
+++++ 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 Atom 1000. 197. 0.197000
1000 B: 1 0.1145E+06 0.2700E+05 0.0 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 161. 0.063434
2000 B: 1 0.2690E+05 0.2700E+05 0.0 1
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.48041635E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.49310486E+06
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.39448958E+05
BA Box: 1 Torsion 0.67822730E+05
BA Box: 1 Intra vdw 0.62328841E+04
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.37960029E+06
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 Number density [nm-3] Type 1 0.37037037E-01
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 1.54081
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 261. 0.033113
3000 B: 1 0.9495E+04 0.2700E+05 0.0 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 292. 0.019338
4000 B: 1 0.6356E+04 0.2700E+05 0.0 1
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.48041635E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.12105198E+05
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.38864263E+03
BA Box: 1 Torsion 0.10979616E+05
BA Box: 1 Intra vdw -.11910118E+03
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.85604007E+03
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 Number density [nm-3] Type 1 0.37037037E-01
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 1.50672
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 464. 0.017945
5000 B: 1 0.6149E+04 0.2700E+05 0.0 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 463. 0.016617
6000 B: 1 0.6237E+04 0.2700E+05 0.0 1
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.48041635E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.62118804E+04
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.34703095E+02
BA Box: 1 Torsion 0.57122406E+04
BA Box: 1 Intra vdw -.11621739E+03
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.58115418E+03
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 Number density [nm-3] Type 1 0.37037037E-01
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 1.51211
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 478. 0.015886
7000 B: 1 0.6166E+04 0.2700E+05 0.0 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 506. 0.016077
8000 B: 1 0.6158E+04 0.2700E+05 0.0 1
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.48041635E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.61933909E+04
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.47592878E+02
BA Box: 1 Torsion 0.57103450E+04
BA Box: 1 Intra vdw -.11625475E+03
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.55170777E+03
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 Number density [nm-3] Type 1 0.37037037E-01
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 1.51155
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 495. 0.015916
9000 B: 1 0.6111E+04 0.2700E+05 0.0 1
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 1000. 514. 0.016362
10000 B: 1 0.6178E+04 0.2700E+05 0.0 1
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.48041635E-02
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.61724388E+04
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.38880381E+02
BA Box: 1 Torsion 0.56533575E+04
BA Box: 1 Intra vdw -.11619846E+03
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.59639940E+03
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 Number density [nm-3] Type 1 0.37037037E-01
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 1.51238
+++++ 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
* Atom Translation Moves *
Molecule: 1 Box: 1 Attempts: 10000. Accepted: 3831. Accepted: 38.310 %
Final Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 579.928 [K] 1.15244 [kcal/mol]
regular 579.928 [K] 1.15244 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 41.373 [K] 0.08222 [kcal/mol]
regular 41.373 [K] 0.08222 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 5673.034 [K] 11.27354 [kcal/mol]
regular 5657.034 [K] 11.24175 [kcal/mol]
improper 15.999 [K] 0.03179 [kcal/mol]
total nonbond -116.104 [K] -0.23072 [kcal/mol]
intramolecular -116.104 [K] -0.23072 [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 6178.2304 [K] 12.277477 [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 0.00480416
Number Density nm-3 1 0.03704
Mole Fraction 1 1.0000000
Radius of Gyration A 1 1.5167150
Ideal Pressure kPa 0.51150E+01
Ideal p_i <N/V>kT kPa 1 0.51150E+01
Total Classical K 0.1048E+06
Inter vdw K 0.0000E+00
Angle K 0.7992E+04
Torsion K 0.1918E+05
Intra vdw K 0.1153E+04
External Field K 0.0000E+00
Vibration K 0.7644E+05
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 0.8710E+03
C_v: T^2<H^2>-<H>^2 J/K mol 0.1368E+11
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.48042E-02 0.00000E+00
Total Classical K 1 0.10476E+06 0.19419E+06
Inter vdw K 1 0.00000E+00 0.00000E+00
Angle K 1 0.79918E+04 0.15729E+05
Torsion K 1 0.19176E+05 0.24410E+05
Intra vdw K 1 0.11530E+04 0.25399E+04
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.76437E+05 0.15158E+06
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 0.37037E-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 1.51671 0.01222
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 0.49310486E+06 0.48041635E-02 0.00000000E+00 1.00000000
2 0.12105198E+05 0.48041635E-02 0.00000000E+00 1.00000000
3 0.62118804E+04 0.48041635E-02 0.00000000E+00 1.00000000
4 0.61933909E+04 0.48041635E-02 0.00000000E+00 1.00000000
5 0.61724388E+04 0.48041635E-02 0.00000000E+00 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
