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ABFEs: Boresch restraints #956

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IAlibay opened this issue Oct 15, 2024 · 0 comments

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IAlibay commented Oct 15, 2024

We need a Boresch restraints factory or similar that:

Takes in: ligand SMC, OpenMM Topology (or similar), and trajectory (optional)
Spits out a likely Boresch restraint

IAlibay self-assigned this

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