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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 1.5k 748

  2. mdacli mdacli Public

    Command line interface for MDAnalysis

    Python 22 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 31 20

  5. UserGuide UserGuide Public

    User Guide for MDAnalysis

    Python 29 43

  6. distopia distopia Public

    SIMD instructions for faster distance calculations.

    C++ 24 6

Repositories

Showing 10 of 75 repositories
  • UserGuide Public

    User Guide for MDAnalysis

    MDAnalysis/UserGuide’s past year of commit activity
    Python 29 LGPL-2.1 43 58 2 Updated Dec 9, 2025
  • 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 31 LGPL-3.0 20 6 4 Updated Dec 8, 2025
  • mdanalysis-subprojects-branding Public
    MDAnalysis/mdanalysis-subprojects-branding’s past year of commit activity
    Python 0 0 0 1 Updated Dec 8, 2025
  • MDAKits Public

    The MDAnalysis Toolkits Registry

    MDAnalysis/MDAKits’s past year of commit activity
    Python 19 32 42 9 Updated Dec 7, 2025
  • mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    MDAnalysis/mdanalysis’s past year of commit activity
    Python 1,503 748 426 (34 issues need help) 68 Updated Dec 2, 2025
  • benchmarks Public

    Performance benchmarks of MDAnalysis provided by ASV.

    MDAnalysis/benchmarks’s past year of commit activity
    Shell 2 BSD-3-Clause 1 0 0 Updated Dec 2, 2025
  • mdacli Public

    Command line interface for MDAnalysis

    MDAnalysis/mdacli’s past year of commit activity
    Python 22 GPL-3.0 8 9 (4 issues need help) 0 Updated Dec 2, 2025
  • solvation-analysis Public

    A comprehensive tool for analyzing liquid solvation structure.

    MDAnalysis/solvation-analysis’s past year of commit activity
    Python 54 GPL-3.0 13 10 0 Updated Nov 26, 2025
  • MDAnalysis.github.io Public

    MDAnalysis home page mdanalysis.org as GitHub pages.

    MDAnalysis/MDAnalysis.github.io’s past year of commit activity
    CSS 15 47 22 (2 issues need help) 2 Updated Nov 25, 2025
  • mdanalysis-sphinx-theme Public

    The official MDAnalysis Sphinx documentation theme.

    MDAnalysis/mdanalysis-sphinx-theme’s past year of commit activity
    Sass 1 1 6 6 Updated Nov 21, 2025
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