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1. choderalab/openmmtools choderalab/openmmtools Public

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

   Python 251 81

2. choderalab/neutromeratio choderalab/neutromeratio Public

   Tautomer ratios in solution

   Jupyter Notebook 25 6

3. msm-learn msm-learn Public

   Learning how to learn Markov State Models of conformational dynamics

   Jupyter Notebook 6 2

4. 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 12 3

5. choderalab/thresholds choderalab/thresholds Public

   Utilities for determining maximum tolerable timesteps. See https://doi.org/10.3390/e20050318

   Python 6 1

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

   experiments with Bayesian calibration of implicit solvent models

   Jupyter Notebook 6 2