[gmx-users] Interaction energy

Steven Neumann s.neumann08 at gmail.com
Mon Oct 17 17:36:32 CEST 2011

Dear Gmx Users,

I would like to calculate the interaction energy (LJ and
electrostatic) between each residue and my ligands (10 ligands in the
system). I would like to see what is the contribution of electrostatic and
vdW interactions between ligand and each of my residue. I thought to use
g_energy and specify each of my residues in index files but it is not
possible. Will you suggest how to do this?

Thank you,

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