Support openfe 0.14 - Githubissues

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

MIT License

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Support openfe 0.14 #11

Closed ijpulidos closed 11 months ago

ijpulidos commented 1 year ago

Some API breaking changes were made in latest openfe 0.14 release. We should aim to support latest version.

Specifically, the get_omm_modeller from the openmm_utils.system_creation module now needs a dict[SmallMoleculeComponent, OFFMol] for the small_mols argument.