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OpenFreeEnergy / openfe-benchmarks

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Consistency test for RFE charge correction #34

Open hannahbaumann opened 10 months ago

hannahbaumann commented 10 months ago

Some kind of basic cycle closure.

charged -> 0 -> 0 -> charged

Hannah has run: CDK2 ligands 39 -> 34 -> 25 <- 39

Final value is: ?? kcal/mol