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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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Review unit conversion with changes in openff-models #14

Open hannahbaumann opened 1 month ago

hannahbaumann commented 1 month ago

With the upcoming to openff-models, we may not have to convert the units in the md_methods.py script - we can directly set it so that the settings object will always store the unit type that you want to use.