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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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Fail when multiple alchemical components are detected #83

Open ijpulidos opened 2 months ago

ijpulidos commented 2 months ago

For the protein mutation protocol we expect things to fail when multiple alchemical components are provided by the user. I think this is probably something that would be enforced in the other protocols as well, so far.