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

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 23 20:17:05 CET 2012

Fabian Casteblanco wrote:
> Hello everyone,
> Is it possible to see the energy (LJ, Cou) for simply the solute
> interacting with the solvent?

Short-range nonbonded interactions can be decomposed using proper energygrps in 
the .mdp file.

> For example, g_energy will calculate all the energies for the entire
> system interactions which include solvent-solvent interactions.  I
> would simply like the solute-solvent interactions or possibly simply
> the solvent-solvent interaction energies.  I see g_enemat as a
> possible function to use.  Is this the best way?

Perhaps, but g_enemat also requires that energygrps are specified when running 
the simulation.  Otherwise, the applicable terms in the .edr file are not 



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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