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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Stabilize settings before release #51

Open ijpulidos opened 4 months ago

ijpulidos commented 4 months ago

We need to stabilize settings, especially make sure that we don't remove settings (adding new settings shouldn't be much of a problem). This issue is created as a need to double check that we indeed have all the settings that we need and they live in the correct parts of the code (or settings objects).