[gmx-users] Potential energy calculations
jalemkul at vt.edu
Tue Dec 24 03:39:32 CET 2013
Gromacs reports energies in kJ per mole of equivalent systems. If you're
looking for a value like configurational energy, use g_energy -nmol as
needed to divide by the number of molecules in the system.
On Mon, Dec 23, 2013 at 8:49 PM, virk <virkblitz at yahoo.com> wrote:
> I am trying to simulate mixture of DMSO and water at different mole
> fraction....but this value is for 100% DMSO.
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Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
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