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1. choderalab/openmmtools choderalab/openmmtools Public

   A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

   Python 345 89

2. proteneer/timemachine proteneer/timemachine Public

   Differentiate all the things!

   Python 178 19

3. choderalab/integrator-benchmark choderalab/integrator-benchmark Public

   Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318

   Jupyter Notebook 13 3

4. openforcefield/bayes-implicit-solvent openforcefield/bayes-implicit-solvent Public

   experiments with Bayesian calibration of implicit solvent models

   Jupyter Notebook 7 3