GROMACS version: 2025.3
GROMACS modification: Yes
I’m offering my help build mmCif parser for gromacs. I saw another user had already built one, but the PR seemed to have been dropped on the floor. If this is a contribution you guys would like to see a PR for, happy to help add this feature.
This mmCif activities seem to have stalled a bit. What we need is an mmCif parser library with a compatible license and code that transforms the output of that library to our t_atoms data structure (which might need modernization). The issue is: Support of PDBx/mmCIF format (#4753) · Issues · GROMACS / GROMACS · GitLab