[gmx-users] Potential energy calculations

[Justin Lemkul]

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.

-Justin


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.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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