[gmx-users] Interaction energy calculation..

[rama david]

Hi justin,
thank you for reply.

With best wishes and regards
Rama david.



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
>
> --
> ==============================**==========
>
> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
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