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Integrate REST capable HTF from perses into FEflow #8

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ijpulidos opened this issue Nov 6, 2023 · 1 comment
Open

Integrate REST capable HTF from perses into FEflow #8

ijpulidos opened this issue Nov 6, 2023 · 1 comment

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@ijpulidos
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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 ijpulidos moved this to Planned in Perses-OpenFE roadmap Nov 6, 2023
@ijpulidos ijpulidos moved this from Planned to Spring - Todo in Perses-OpenFE roadmap Nov 20, 2023
@ijpulidos
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Before tackling this issue we should migrate the current perses topology factories into openmmtools. choderalab/openmmtools#722

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@ijpulidos