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orbeckst (Oliver Beckstein) · GitHub

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  1. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.6k 859

  2. Becksteinlab/GromacsWrapper Becksteinlab/GromacsWrapper Public

    GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

    Python 192 54

  3. alchemistry/alchemlyb alchemistry/alchemlyb Public

    the simple alchemistry library

    Python 244 59

  4. MDAnalysis/pmda MDAnalysis/pmda Public

    Parallel algorithms for MDAnalysis

    Python 31 23

  5. Becksteinlab/MDPOW Becksteinlab/MDPOW Public

    Calculation of water/solvent partition coefficients with Gromacs.

    Python 29 10

  6. MDAnalysis/GridDataFormats MDAnalysis/GridDataFormats Public

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

    Python 32 23

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