Running simulations with rvdw > rcoulomb

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1

GROMACS version: 2020.5
GROMACS modification: Yes

I am running a benzene simulation as outlined using opls-aa in this paper: https://pubs.acs.org/doi/10.1021/ct2002122

In this paper, they use rvdw=1.5 nm and rcoulomb=1.3nm.

However, when I tried inputing those parameters in my GROMACS mdp file, I got the error: Verlet list does not support rvdw != rcouloumb.

My question is, how do I run an atomistic simlations of this sort in GROMACS 2020.5, the way the authors of the paper have?

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Hi,

are the authors using PME? Then an alternative can be to use large rcoulomb (1.5). Increasing the rcoulomb in combination with PME does not affect too much the electrostatics

Best regards
Alessandra

3

Thank you Alessandra. that has worked!