[gmx-users] Residue - ligand interaction energy

Steven Neumann s.neumann08 at gmail.com
Fri Oct 21 11:19:26 CEST 2011

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,

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