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@MDAnalysis

MDAnalysis

working with data in the computational molecular sciences
README.md

MDAnalysis

The MDAnalysis Community is interested in all facets of working with data in the computational molecular sciences. We welcome everyone. We all follow our Code of Conduct.

We maintain a number of projects related to the broader goal of processing and analyzing data in the computational molecular sciences. In particular, mdanalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale, spanning use cases from interactions of drugs with proteins to novel materials. It is widely used in the scientific community and is written by scientists for scientists.

You can learn more about MDAnalysis on our home page https://www.mdanalysis.org/ and read regular updates in our blog. You can also follow us on LinkedIn: MDAnalysis and BlueSky @mdanalysis.bsky.social.

MDAnalysis is a fiscally sponsored project of NumFOCUS, a nonprofit dedicated to supporting the open source scientific computing community.

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  1. mdanalysis mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.6k 830

  2. mdacli mdacli Public

    Command line interface for MDAnalysis

    Python 23 8

  3. MDAnalysisData MDAnalysisData Public

    Access to data for workshops and extended tests of MDAnalysis.

    Python 19 4

  4. GridDataFormats 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 22

  5. UserGuide UserGuide Public

    User Guide for MDAnalysis

    Python 30 48

  6. distopia distopia Public

    SIMD instructions for faster distance calculations.

    C++ 25 7

Repositories

Showing 10 of 76 repositories
  • membrane-curvature Public

    MDAnalysis tool to calculate membrane curvature.

    MDAnalysis/membrane-curvature’s past year of commit activity
    Python 35 GPL-3.0 9 7 1 Updated Apr 19, 2026
  • MDAKits Public

    The MDAnalysis Toolkits Registry

    MDAnalysis/MDAKits’s past year of commit activity
    Python 19 34 55 8 Updated Apr 19, 2026
  • benchmarks Public

    Performance benchmarks of MDAnalysis provided by ASV.

    MDAnalysis/benchmarks’s past year of commit activity
    Shell 3 BSD-3-Clause 4 1 0 Updated Apr 17, 2026
  • UserGuide Public

    User Guide for MDAnalysis

    MDAnalysis/UserGuide’s past year of commit activity
    Python 30 LGPL-2.1 48 61 1 Updated Apr 17, 2026
  • mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    MDAnalysis/mdanalysis’s past year of commit activity
    Python 1,566 830 432 (30 issues need help) 85 Updated Apr 17, 2026
  • GridDataFormats Public

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

    MDAnalysis/GridDataFormats’s past year of commit activity
    Python 32 LGPL-3.0 22 7 4 Updated Apr 14, 2026
  • distopia Public

    SIMD instructions for faster distance calculations.

    MDAnalysis/distopia’s past year of commit activity
    C++ 25 MIT 7 11 3 Updated Apr 7, 2026
  • mdakit-cookie Public
    MDAnalysis/mdakit-cookie’s past year of commit activity
    0 0 0 0 Updated Apr 5, 2026
  • MDAnalysisData Public

    Access to data for workshops and extended tests of MDAnalysis.

    MDAnalysis/MDAnalysisData’s past year of commit activity
    Python 19 BSD-3-Clause 4 5 (1 issue needs help) 2 Updated Apr 3, 2026
  • mdacli Public

    Command line interface for MDAnalysis

    MDAnalysis/mdacli’s past year of commit activity
    Python 23 GPL-3.0 8 9 (4 issues need help) 0 Updated Apr 1, 2026
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