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working with data in the molecular sciences


The MDAnalysis Community is interested in all facets of working with data in the 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 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 and read regular updates in our blog and our @mdanalysis twitter feed.

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


  1. mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 986 554

  2. mdacli Public

    Command line interface for MDAnalysis

    Python 13 6

  3. Access to data for workshops and extended tests of MDAnalysis.

    Python 6 5

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

    Python 26 16

  5. UserGuide Public

    User Guide for MDAnalysis

    Python 19 25

  6. distopia Public

    SIMD instructions for faster distance calculations.

    C++ 6 5


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