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Set Interchange experimental env variable in protocol #45

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hannahbaumann opened this issue Sep 24, 2024 · 0 comments · Fixed by #43
Closed

Set Interchange experimental env variable in protocol #45

hannahbaumann opened this issue Sep 24, 2024 · 0 comments · Fixed by #43
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@hannahbaumann
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Using the to_gromacs functionality requires settings an environment variable. This should be done in the protocol so that the user doesn't have to deal with it.
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Some protocol updates: MDPs dict, vacuum check OpenFreeEnergy/openfe-gromacs
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