[gmx-users] energygrps

[Justin A. Lemkul]

Poojari, Chetan wrote:
> Hi,
> 
> I have completed membrane protein simulations. I want to do some free energy calculations  but haven't included energygrps in the mdp file.
> 
> Please can someone suggest me if theres a way to generate separate energygrps for my protein and lipid now as I carried out simulations without having energygrps in the mdp file.
> 
> 

You can generate a new .tpr file with the proper energygrps and use the mdrun 
-rerun feature.  There are several caveats; check the list archive.

-Justin

> cheers,
> chetan.
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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