Electrostatic force between virtual interaction sites

User discussions
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1

GROMACS version: 2022
GROMACS modification: No

Hi
I am running a protein-ligand MD simulation and I have placed two types of virtual sites, one on the ligand and one on specific residues on the protein. I am trying to put unique electrostatic interactions between these two virtual sites.

Is there any possible ways to have unique electrostatic interaction between them?

Best,

Farzin

2

As far as I know (and I’ve used this for some custom parameterizations), it’s most easily doable in OpenMM, and you can still use your Gromacs topology through ParmEd.