User-Defined Potentials with Verlet Neighbor Searching

User discussions
1

GROMACS version: 2020.2
GROMACS modification: No

Hello,

We often use user defined potentials in table files for simulations. Our cluster has recently updated the Gromacs version to 2020.2.

Previously, we have had to use the “group” neighbor cut-ff scheme as it would allow for User defined interaction potentials. However in Gromacs 2020.2, “group” is no longer supported.

Now, with the “Verlet” scheme as the only supported method - user defined potentials are not supported and grompp fails as I get the error “With Verlet lists only cut-off and PME LJ interactions are supported”. The manual also specifies that user is now not supported for electrostatics or vdw interactions.

Is there any way around this? OR are we constrained to use an older version of gromacs?

Thanks,
Ryan

2

You are constrained to using an older version of GROMACS.

3

Thanks!

Do we know if there is plan in future versions to eventually support user-defined potentials again? Or will this functionality be phased out completely?

4

The plan was to add support back in 2021, but we lacked the manpower for that. Now it is planned for 2022.