[gmx-users] a question about energygrps

Justin A. Lemkul jalemkul at vt.edu
Wed Apr 25 16:13:54 CEST 2012

On 4/25/12 10:07 AM, Albert wrote:
> Hello:
> I am running a membrane simulation with gromacs and I wondering how to deal with
> energygrps? Should I put protein and lipids into one energygrps? Or I should
> leave the lipids stay with solvent and ions?

You can divide the system in any way you like for energygrps; it's just a 
decomposition of the nonbonded terms.  The way your break it down depends on 
what you care to measure in the system.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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