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@choderalab @openforcefield

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  1. choderalab/openmmtools choderalab/openmmtools Public

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

    Python 269 85

  2. proteneer/timemachine proteneer/timemachine Public

    Differentiate all the things!

    Python 149 18

  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 6 3