Thanks.
but the g_energy -nmol can only give the Bond,Angle data divided by the nmol, for the Proper-Dih. LJ, Coulomb, Potential, Total-Energy, g_energy -nmol 981 gives the same result as without -nmol 981, in which 981 is the number of molecules.
I am using Gromacs 3.3.1.
You can divide by the number of molecules using g_energy -nmol.
The reason GROMACS doesn't do it for you is that it is well defined only
for monomolecular systems. The energy you get is hence kJ/mol system.
Where system is your complete system, be it 125 argon atoms or a large
biological complex.
>
> Mark
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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phone: 46 18 471 4205 fax: 46 18 511 755
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Sincerely yours,
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Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
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