GROMACS version: 2020.1
GROMACS modification: No
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Dear Justin, I have run a protein-ligand MD using CHARMM36 force field. Now I want to determine the interaction energy (LJ-SR and Coul-SR) of ligand with the individual residue / amino acid (of protein) present in the radius of 4 A distance from ligand.
I want to know the interaction energy with each amino acid involved in the selected radius.
Do I need to make multiple indexes considering each amino acid and ligand or something else?