Exclude non-bonded interaction between 2 residue

User discussions
1

GROMACS version: 2023
GROMACS modification: No

I have a system that includes water, CO2, graphene sheet and quartz slab. I would like to exclude the non-bonded interaction between CO2 and graphene sheet. In previous version of GROMACS it was posible with “energygrp-excl” but I am wondering how that is possible to be excluded in the version 2023.

Best regards,
Ali

2

You would need to use different atom types for CO2 and the membrane and swt all non-bonded pair parameters between the types from the two groups to zero.

3

Thank you so much