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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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Enable settings for choosing partial charge generation method #39

Open ijpulidos opened 3 months ago

ijpulidos commented 3 months ago

We need a setting to be able to choose the method to use for assigning partial charges to small molecule components.

This is in line with #33 , just making a separate issue for this feature to make it more modular when merging the changes.