[gmx-users] Interaction energy calculation..
jalemkul at vt.edu
Fri Oct 5 12:10:03 CEST 2012
On 10/5/12 5:49 AM, rama david wrote:
> Hi Friends,
> I want to study the interaction energy between the selected residues of
> protein and ligand.
> ( Non-bonded energy should include : vanderwall and electrostatics)
> How to do it???
This is what the energygrps keyword in the .mdp file is for. Beware the
interpretation and utility of these quantities.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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