search

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
13 stars 1 forks source link

Fail when multiple alchemical components are detected #83

Open ijpulidos opened 5 days ago

ijpulidos commented 5 days 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.