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

[Justin A. Lemkul]

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 
decomposed.

-Justin

-- 
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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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