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choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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refactor HTF `softcore_LJ` to understand literals instead of bools #42

Open ijpulidos opened 3 months ago

ijpulidos commented 3 months ago

We have been using Literal['gapsys', 'beutler'] in our AlchemicalSettings object. We probably want to handle this types directly in the HybridTopologyFactory class as well, instead of having to do things like

        if alchem_settings.softcore_LJ.lower() == 'gapsys':
            softcore_LJ_v2 = True
        elif alchem_settings.softcore_LJ.lower() == 'beutler':
            softcore_LJ_v2 = False

In the end we probably want to have an HTF object that is extensible for using different softcore potential functions in a friendly intuitive way.