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OpenFreeEnergy / openfe-benchmarks

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Very short simulation benchmarks [Kartograf mapper, Lomap scorer, MST] #19

Open IAlibay opened 1 year ago

IAlibay commented 1 year ago

We should try doing really short FE simulations on the order of ~ 500 ps (maybe something similar to: http://doi.org/10.1002/jcc.26979)

The goal here is to look at enrichment not accuracy.