[gmx-users] Re: Determining energies between a solute and solvent

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 23 20:43:02 CET 2012

Fabian Casteblanco wrote:
> Thanks.   So before I run the simulation, I must use energygrps (for
> example:  energygrps: Protein SOL) in my md.mdp file so that it knows
> to write down specific interactions between the two groups.   Will
> then it simply appear when I later run g_energy?




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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