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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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Alchemical settings migration #6

Open ijpulidos opened 1 year ago

ijpulidos commented 1 year ago

So far the AlchemicalSettings object lives in openfe. We should migrate this object and separate it into a base alchemical settings object that has settings that can be shared across the different protocols, and other objects with alchemical settings that are specific to the protocols.

Noted in https://github.com/choderalab/feflow/pull/4#discussion_r1356071650