choderalab / alchemy

Alchemical tools for OpenMM
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Fix alchemical pathway #28

Open jchodera opened 8 years ago

jchodera commented 8 years ago

Multiple users have noted the current AbsoluteAlchemicalFactory has very poor performance in terms of easily bridging lambda = 0 and lambda = 1 with a pathway of minimal thermodynamic length. I'm working on investigating this problem, but it seems that the overlap is very poor near lambda = 1. We may need to replace this with another functional form, or at least improve the default parameters used to define the functional form.