[gmx-users] Determining energies between a solute and solvent
fabian.casteblanco at gmail.com
Thu Feb 23 19:56:20 CET 2012
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?
Fabian F. Casteblanco
Rutgers University --
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