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

Fabian Casteblanco fabian.casteblanco at gmail.com
Thu Feb 23 19:56:20 CET 2012

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?


Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering

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