[gmx-users] Interaction energy calculation..

[Justin Lemkul]

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

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================