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@choderalab @tossr

Pinned repositories

  1. choderalab/protons

    OpenMM testbed for constant-pH methodologies.

    Python 14 10

  2. choderalab/saltswap

    Package to fluctuate the number of counterions in an OpenMM simulation

    Jupyter Notebook 1

  3. choderalab/bayesian-itc

    Python tools for the analysis and modeling of isothermal titration calorimetry (ITC) experiments.

    TeX 2 7

  4. choderalab/yank

    An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

    Python 38 28

  5. choderalab/software-development

    A primer on software development best practices for computational chemistry

    62 17

  6. choderalab/openmoltools

    An open set of tools for automating tasks relating to small molecules

    Python 21 20

376 contributions in the last year

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Contribution activity

August 2018

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