choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Backport openfe fixes for context deletion #1196

Closed ijpulidos closed 10 months ago

ijpulidos commented 1 year ago

From https://github.com/OpenFreeEnergy/openfe/pull/354 there are some fixes that may be of interest for us for handling context creatiopn/deletion. If we fix https://github.com/choderalab/openmmtools/pull/690 this may not be needed.

ijpulidos commented 10 months ago

closed via #1229