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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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Validate systems, components and mapping when creating protocol #55

Open ijpulidos opened 3 months ago

ijpulidos commented 3 months ago

solves #54

ijpulidos commented 3 months ago

It is important to note that we have something along these lines already in https://github.com/choderalab/feflow/blob/5c2041aab8855ae3cc152e207d50db9b68bc20a9/feflow/protocols/nonequilibrium_cycling.py#L36