Tabulated nonbonded potentials in GROMACS 2026

User discussions
,
1

GROMACS version: 2026
GROMACS modification: No

The GROMACS 2026 documentation explicitly mentions tabulated interaction functions, without stating that this functionality is deprecated or planned for removal, as was indicated in some earlier releases.

However, when attempting to run a simulation with a user-defined tabulated nonbonded potential (vdwtype = User), GROMACS reports that with the Verlet cutoff scheme only cut-off and PME Lennard-Jones interactions are supported. Since Verlet is effectively the only available cutoff scheme in recent versions, this prevents simulations with tabulated nonbonded potentials from starting.

Is there a supported way to run simulations with user-defined tabulated nonbonded potentials in GROMACS 2026, or is this functionality now effectively limited to legacy (group-based) setups?

2

The functionality is limited to the group based scheme, which was last supported in 2019.

We now have a first working version of tabulated non-bonded interactions with the Verlet scheme. So they should be back in the 2027 release.