choderalab / pymbar-examples

Examples of applications of pymbar to various problems in simulation and experiment
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Added a KL divergence PMF approach #11

Closed mrshirts closed 9 years ago

mrshirts commented 9 years ago

I gave a pass at computing a trial function with minimum KL divergence from the empirical distribution. Doesn't look quite as good as I expected, so there could potentially be some issues here.