[gmx-users] Interaction energy calculation..

[Justin Lemkul]

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

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

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

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