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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 @mdanalysis twitter/X, 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 1.3k 656

  2. mdacli mdacli Public

    Command line interface for MDAnalysis

    Python 19 7

  3. MDAnalysisData MDAnalysisData Public

    Access to data for workshops and extended tests of MDAnalysis.

    Python 15 6

  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 29 18

  5. UserGuide UserGuide Public

    User Guide for MDAnalysis

    Python 23 36

  6. distopia distopia Public

    SIMD instructions for faster distance calculations.

    C++ 10 6

Repositories

Showing 10 of 73 repositories
  • UserGuide Public

    User Guide for MDAnalysis

    MDAnalysis/UserGuide’s past year of commit activity
    Python 23 LGPL-2.1 36 61 6 Updated Dec 18, 2024
  • imd-workshop-2024 Public

    Materials for the virtual 2024 MDAnalysis IMD streaming workshop.

    MDAnalysis/imd-workshop-2024’s past year of commit activity
    Jupyter Notebook 5 1 0 0 Updated Dec 18, 2024
  • 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 17, 2024
  • mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    MDAnalysis/mdanalysis’s past year of commit activity
    Python 1,344 656 428 (39 issues need help) 56 Updated Dec 17, 2024
  • MDAKits Public

    The MDAnalysis Toolkits Registry

    MDAnalysis/MDAKits’s past year of commit activity
    Python 17 26 34 8 Updated Dec 15, 2024
  • MDAnalysis.github.io Public

    MDAnalysis home page mdanalysis.org as GitHub pages.

    MDAnalysis/MDAnalysis.github.io’s past year of commit activity
    CSS 14 41 23 2 Updated Dec 12, 2024
  • distopia Public

    SIMD instructions for faster distance calculations.

    MDAnalysis/distopia’s past year of commit activity
    C++ 10 MIT 6 13 1 Updated Dec 3, 2024
  • cookiecutter-mdakit Public

    Cookiecutter for Python packages based on MDAnalysis

    MDAnalysis/cookiecutter-mdakit’s past year of commit activity
    Python 7 MIT 5 32 2 Updated Dec 1, 2024
  • waterdynamics Public

    Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.

    MDAnalysis/waterdynamics’s past year of commit activity
    Python 5 LGPL-2.1 4 9 2 Updated Nov 25, 2024
  • mdahole2 Public

    An MDAKit implementing a Python interface for the HOLE program.

    MDAnalysis/mdahole2’s past year of commit activity
    Python 5 LGPL-2.1 3 9 1 Updated Nov 25, 2024
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