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

[Fabian Casteblanco]

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?

-Fabian


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

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



On Thu, Feb 23, 2012 at 1:56 PM, Fabian Casteblanco
<fabian.casteblanco at gmail.com> wrote:
> Hello everyone,
>
> Is it possible to see the energy (LJ, Cou) for simply the solute
> interacting with the solvent?
>
> 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?
>
> Thanks.
>
> --
> Best regards,
>
> Fabian F. Casteblanco
> Rutgers University --
> Chemical Engineering



-- 
Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering