[gmx-users] Interaction energy calculation..
ramadavidgroup at gmail.com
Fri Oct 5 13:41:21 CEST 2012
thank you for reply.
With best wishes and regards
On Fri, Oct 5, 2012 at 4:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 10/5/12 6:15 AM, rama david wrote:
>> Hi justin,
>> 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??
> Create a new .tpr file from an .mdp file with suitable energygrps. Use
> mdrun -rerun to recalculate energies.
> 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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