Dear Gmx Users, I run the simulation of my protein and ligands. I specified the energy groups of each of the residue of my protein. I would like to calculate the total interaction energy: V=V(electr)+V(vdw) for each residue and my ligands as a function of the distance between them.
I am interested in the contribution of vdW and electrostatic interactions between them with respect to distance. Do you have any clue which command can deal with this? I thought about: 1. Using g_energy to calculate: SR-LJ and SR-electrostatic with respect to time 2. g_dist of COM of ligand and each residue with respect to time. Am I right or is there any direct tool which will calulate it? Thank you, Steven
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