choderalab/single-molecule-splitting-probabilities
Computing single-molecule splitting probabilities as a test of reaction coordinate quality
General Framework for Bayesian Parameterization of Force Fields
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Computing single-molecule splitting probabilities as a test of reaction coordinate quality
GCMC treatment of counterions for OpenMM
A general Markov chain Monte Carlo framework for OpenMM.
Material for our first kinase inhibitor fluorescence assay paper.