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@MDAnalysis

MDAnalysis

working with data in the 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 652

  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 13 5

  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 22 35

  6. distopia distopia Public

    SIMD instructions for faster distance calculations.

    C++ 10 5

Repositories

Showing 10 of 72 repositories
  • mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    MDAnalysis/mdanalysis’s past year of commit activity
    Python 1,319 652 430 (41 issues need help) 59 Updated Nov 11, 2024
  • 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 29 LGPL-3.0 18 6 2 Updated Nov 11, 2024
  • helanal Public

    A package to characterise the geometry of protein helicies.

    MDAnalysis/helanal’s past year of commit activity
    Python 0 1 0 1 Updated Nov 11, 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 GPL-2.0 4 9 2 Updated Nov 11, 2024
  • PathSimAnalysis Public

    An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances.

    MDAnalysis/PathSimAnalysis’s past year of commit activity
    Python 0 GPL-2.0 1 3 1 Updated Nov 11, 2024
  • panedr Public

    Reads Gromacs EDR file to populate a pandas dataframe

    MDAnalysis/panedr’s past year of commit activity
    Python 31 LGPL-2.1 7 2 0 Updated Nov 11, 2024
  • mdaencore Public

    Ensemble overlap comparison software for molecular data.

    MDAnalysis/mdaencore’s past year of commit activity
    Python 0 GPL-2.0 0 18 1 Updated Nov 11, 2024
  • pytng Public

    Python bindings for TNG file format

    MDAnalysis/pytng’s past year of commit activity
    C 13 BSD-3-Clause 5 9 2 Updated Nov 11, 2024
  • mdanalysis-sphinx-theme Public

    The official MDAnalysis Sphinx documentation theme.

    MDAnalysis/mdanalysis-sphinx-theme’s past year of commit activity
    Sass 1 1 6 5 Updated Nov 11, 2024
  • cookiecutter-mdakit Public

    Cookiecutter for Python packages based on MDAnalysis

    MDAnalysis/cookiecutter-mdakit’s past year of commit activity
    Python 7 MIT 5 29 2 Updated Nov 11, 2024
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