GROMACS version: 2021.2
GROMACS modification: No
I’m following Justin’s tutorial on my system which is a solute and an organic solvent. I want to get the interaction energies between a shell layer of the solvent and the solute. I added these groups to my energygroup of the mdp file and rerun the simulation but I get 0 Coul-SR and vdW-SR for some reason.
If I define all solvents and solute as energygroup it’s all good and not going to be zero. But no matter how big is my shell, I always get 0. Does anybody know what’s wrong with my calculations?