Repositories list

• mdacli

  Public

  MDAnalysis/mdacli’s past year of commit activity
  Command line interface for MDAnalysis

  pythoncliscience+ 7

  pythonclisciencecommand-linemolecular-dynamicscomputational-chemistrymolecular-dynamics-simulationcommand-line-tooltrajectory-analysismdanalysis

  Python

  •

  GNU General Public License v3.0

  •8•23•9•0•Updated Apr 1, 2026Apr 1, 2026

• MDAnalysisData

  Public

  MDAnalysis/MDAnalysisData’s past year of commit activity
  Access to data for workshops and extended tests of MDAnalysis.

  pythonmolecular-dynamicsdataset-manager+ 1

  pythonmolecular-dynamicsdataset-managermdanalysis

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •4•19•6•3•Updated Mar 31, 2026Mar 31, 2026

• UserGuide

  Public

  MDAnalysis/UserGuide’s past year of commit activity
  User Guide for MDAnalysis

  Python

  •

  GNU Lesser General Public License v2.1

  •47•30•60•1•Updated Mar 31, 2026Mar 31, 2026

• benchmarks

  Public

  MDAnalysis/benchmarks’s past year of commit activity
  Performance benchmarks of MDAnalysis provided by ASV.

  mdanalysis

  mdanalysis

  Shell

  •

  BSD 3-Clause "New" or "Revised" License

  •4•3•1•0•Updated Mar 30, 2026Mar 30, 2026

• mdanalysis

  Public
  MDAnalysis is a Python library to analyze molecular dynamics simulations.

  pythonsciencemolecular-dynamics+ 5

  pythonsciencemolecular-dynamicscomputational-chemistrymolecular-simulationmolecular-dynamics-simulationtrajectory-analysismdanalysis

  Python

  •

  Other

  •831•1.6k•429•88•Updated Mar 30, 2026Mar 30, 2026

• MDAKits

  Public

  MDAnalysis/MDAKits’s past year of commit activity
  The MDAnalysis Toolkits Registry

  Python

  •

  Other

  •34•19•55•8•Updated Mar 29, 2026Mar 29, 2026

• mdakit-cookie

  Public
  0•0•0•0•Updated Mar 15, 2026Mar 15, 2026

• mdanalysis-subprojects-branding

  Public

  MDAnalysis/mdanalysis-subprojects-branding’s past year of commit activity
  Logos and branding for MDAnalysis subprojects

  mdanalysis

  mdanalysis

  Python

  •1•0•0•1•Updated Mar 12, 2026Mar 12, 2026

• MDAnalysis.github.io

  Public

  MDAnalysis/MDAnalysis.github.io’s past year of commit activity
  MDAnalysis home page mdanalysis.org as GitHub pages.

  CSS

  •48•14•25•1•Updated Feb 28, 2026Feb 28, 2026

• branding

  Public
  Resources for MDAnalysis branding

  2•0•1•0•Updated Feb 26, 2026Feb 26, 2026

• cookiecutter-mdakit

  Public
  Cookiecutter for Python packages based on MDAnalysis

  Python

  •

  MIT License

  •5•7•30•2•Updated Feb 2, 2026Feb 2, 2026

• griddataformats-feedstock

  Public
  A conda-smithy repository for griddataformats.

  BSD 3-Clause "New" or "Revised" License

  •8•0•0•0•Updated Jan 23, 2026Jan 23, 2026

• GridDataFormats

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

  python

  python

  Python

  •

  GNU Lesser General Public License v3.0

  •22•32•8•5•Updated Jan 23, 2026Jan 23, 2026

• parallelization-benchmarks

  Public
  Repository for coordination of parallelization paper writing

  TeX

  •

  GNU Lesser General Public License v2.1

  •0•0•1•3•Updated Dec 15, 2025Dec 15, 2025

• solvation-analysis

  Public
  A comprehensive tool for analyzing liquid solvation structure.

  Python

  •

  GNU General Public License v3.0

  •15•54•10•0•Updated Nov 26, 2025Nov 26, 2025

• mdanalysis-sphinx-theme

  Public
  The official MDAnalysis Sphinx documentation theme.

  Sass

  •

  Other

  •1•1•6•6•Updated Nov 21, 2025Nov 21, 2025

• UGM2025

  Public
  Materials for the 2025 MDAnalysis User Group Meeting

  Jupyter Notebook

  •

  Other

  •17•3•4•0•Updated Nov 11, 2025Nov 11, 2025

• pytng

  Public
  Python bindings for TNG file format

  file-formatmolecular-dynamics-simulationgromacs+ 1

  file-formatmolecular-dynamics-simulationgromacstrajectory

  C

  •

  BSD 3-Clause "New" or "Revised" License

  •5•13•11•1•Updated Oct 14, 2025Oct 14, 2025

• distopia

  Public
  SIMD instructions for faster distance calculations.

  C++

  •

  MIT License

  •7•25•12•2•Updated Oct 13, 2025Oct 13, 2025

• mda-xdrlib

  Public
  Stand-alone XDRLIB module (from cpython 3.10.8)

  Python

  •

  Other

  •1•1•1•0•Updated Oct 12, 2025Oct 12, 2025

• panedr

  Public
  Reads Gromacs EDR file to populate a pandas dataframe

  Python

  •

  GNU Lesser General Public License v2.1

  •8•33•2•0•Updated Oct 12, 2025Oct 12, 2025

• imd-workshop-2024

  Public
  Materials for the virtual 2024 MDAnalysis IMD streaming workshop.

  pythonstreaminglammps+ 3

  pythonstreaminglammpsnamdgromacsmdanalysis

  Jupyter Notebook

  •3•8•0•1•Updated Oct 7, 2025Oct 7, 2025

• mda-openbabel-converter

  Public
  MDAnalysis-OpenBabel Converter

  Python

  •

  Other

  •1•0•5•0•Updated Jul 27, 2025Jul 27, 2025

• transport-analysis

  Public
  A Python package to compute and analyze transport properties.

  Python

  •

  GNU General Public License v2.0

  •2•16•19•2•Updated Jul 27, 2025Jul 27, 2025

• WorkshopHackathon2018

  Public
  Materials, issues and things for the 2018 Workshop and Hackathon

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •22•14•4•0•Updated Jul 25, 2025Jul 25, 2025

• WorkshopMDMLEdinburgh2022

  Public
  Jupyter Notebook

  •

  Other

  •14•65•6•1•Updated Jul 25, 2025Jul 25, 2025

• UGM2023

  Public
  Materials for the 2023 MDAnalysis User Group Meeting

  Jupyter Notebook

  •

  Other

  •10•4•12•1•Updated Jul 25, 2025Jul 25, 2025

• MDAnalysisWorkshop-Intro1Day

  Public
  Materials for 1-day MDAnalysis workshops

  Jupyter Notebook

  •

  Other

  •1•3•2•0•Updated Jul 25, 2025Jul 25, 2025

• MDAnalysisMolSSIWorkshop-Intermediate2Day

  Public
  Jupyter Notebook

  •

  Other

  •16•13•4•0•Updated Jul 25, 2025Jul 25, 2025

• membrane-curvature

  Public
  MDAnalysis tool to calculate membrane curvature.

  pythonmolecular-dynamics-simulationtrajectory-analysis+ 1

  pythonmolecular-dynamics-simulationtrajectory-analysismdanalysis

  Python

  •

  GNU General Public License v3.0

  •9•35•6•1•Updated Jul 25, 2025Jul 25, 2025