Skip to content
@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.

Pinned Loading

  1. mdanalysis mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.3k 653

  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 22 35

  6. distopia distopia Public

    SIMD instructions for faster distance calculations.

    C++ 10 5

Repositories

Showing 10 of 72 repositories
  • MDAKits Public

    The MDAnalysis Toolkits Registry

    MDAnalysis/MDAKits’s past year of commit activity
    Python 17 26 37 10 Updated Dec 2, 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 1, 2024
  • mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    MDAnalysis/mdanalysis’s past year of commit activity
    Python 1,328 653 431 (42 issues need help) 60 Updated Dec 1, 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
  • UserGuide Public

    User Guide for MDAnalysis

    MDAnalysis/UserGuide’s past year of commit activity
    Python 22 35 62 8 Updated Nov 30, 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 40 22 2 Updated Nov 26, 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 2 9 0 Updated Nov 25, 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 LGPL-2.1 1 3 2 Updated Nov 23, 2024
  • pypi-deployment Public

    Reusable github action to package, deploy and and check code to PyPi & TestPyPi

    MDAnalysis/pypi-deployment’s past year of commit activity
    0 MIT 0 2 0 Updated Nov 23, 2024
View all repositories