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OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy
https://openfe-gromacs.readthedocs.io/en/latest/
MIT License
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Test saving of a protein containing .gro file from Interchange #16

Closed hannahbaumann closed 1 month ago

hannahbaumann commented 1 month ago

Previously, the residue information got lost when creating an Interchange object from an OpenMM topology. Check if the newest Interchange/OpenFF releases solved this problem.

hannahbaumann commented 1 month ago

The residue information is now properly passed on to the Gromacs files.