[gmx-users] Interaction energy calculation..
ramadavidgroup at gmail.com
Fri Oct 5 12:15:20 CEST 2012
I completed the simulation ,
Now I want to use the selected residues of protein and ligand.
How to do it
Would you explain me in detail??
With best wishes and regards,
On Fri, Oct 5, 2012 at 3:40 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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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