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@Becksteinlab @MDAnalysis @ASU-CompMethodsPhysics-PHY494 @alchemistry


  1. MDAnalysis is a Python library to analyze molecular dynamics trajectories.

    Python 584 306

  2. GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x…

    Python 106 35

  3. the simple alchemistry library

    Python 51 26

  4. Parallel algorithms for MDAnalysis

    Python 21 12

  5. Calculation of water/solvent partition coefficients with Gromacs.

    Python 14 5

  6. GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.

    Python 20 15

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