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@choderalab @openforcefield

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  1. 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 3

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

    Python 1

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

    Python 44 23

  4. 🚂 Python API for Emma's Markov Model Algorithms 🚂

    Python 135 68

  5. 🏗 Statistical models for biomolecular dynamics 🏗

    Python 87 62

  6. Learning how to learn Markov State Models of conformational dynamics

    Jupyter Notebook 3 2

128 contributions in the last year

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March 2019

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February 2019

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