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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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Move MDP writing to their own utilities #31

Closed IAlibay closed 1 month ago

IAlibay commented 1 month ago

The MDP writers should sit in a separate utility, it will make it easier to test & re-use.