[gmx-users] Interaction energy calculation..

Justin Lemkul jalemkul at vt.edu
Fri Oct 5 12:37:48 CEST 2012

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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