Barostat failure

User discussions
1

GROMACS version: 2023
GROMACS modification: Yes/No

Hi everyone

Recently a study has revealed that with the defaults, all of GROMACS barostats are broken. As an inexperienced user, my question is whether any such information is available to the gromacs community? if yes, what are the ways to solve this problem?
Attaching herewith the link of the published paper. Neighbor List Artifacts in Molecular Dynamics Simulations | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage

2

No, all barostats in GROMACS are correct.

There is an issue with incorrect pressures, as noted by the preprint you refer to. But this issue is limited to systems without electrostatic interactions or very weak electrostatic interactions. So nearly all atomisitic simulations are unaffected.

There is an issue for this which we are working on: Too high pressure due to missing dispersion interactions in systems with no or weak electrostatics (#4861) · Issues · GROMACS / GROMACS · GitLab