Irfan Alibay
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66d14f61bc
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ABFE protocol (#1045)
Add an Absolute Binding Free Energy Protocol to openfe.
Key features & limitations:
* Automatic Boresch restraint assignment.
* Does not handle net charge corrections yet.
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Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
Co-authored-by: hannahbaumann <hbaumann@uci.edu>
Co-authored-by: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com>
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2025-10-21 11:45:37 +01:00 |
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