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

[Fabian Casteblanco]

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