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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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Allow for ProteinComponent as alchemical component #73

Open IAlibay opened 5 days ago

IAlibay commented 5 days ago

Currently we expect the SMC to be alchemical, we should make it agnostic of the component and only fail if the solvent is alchemical.