Integrate REST capable HTF from perses into FEflow

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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Integrate REST capable HTF from perses into FEflow #8

Open ijpulidos opened 1 year ago

ijpulidos commented 1 year ago

We need to integrate the REST HTF object into feflow such that it can be used by the current protocols.

This implies reviewing the settings and probably refactoring the different HTFs (HybridTopologyFactory and RESTCapableTopologyFactory) in a more factory-method pattern.

The current implementation lives in https://github.com/choderalab/perses/blob/7eaa1626c7c935f9cc4156f9a53ced3694b40bf0/perses/annihilation/relative.py#L2701

ijpulidos commented 12 months ago

Before tackling this issue we should migrate the current perses topology factories into openmmtools. https://github.com/choderalab/openmmtools/issues/722