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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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Include support for charge changing transformations #19

Open ijpulidos opened 7 months ago

ijpulidos commented 7 months ago

We should include support for charge changing transformations, namely by implementing an algorithm that handles the charge difference by transforming a water molecule in the solvent far enough from the solute. This has already been implemented in the repex protocol in openfe