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, Steven
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