[gmx-users] Interaction energy calculation..

Justin Lemkul 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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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