All

76 repositories

UserGuide
Public
User Guide for MDAnalysis
Python
•
GNU Lesser General Public License v2.1
•48•30•61•1•Updated May 1, 2026May 1, 2026
mdacli
Public
Command line interface for MDAnalysis
python cli science
python cli science command-line molecular-dynamics computational-chemistry molecular-dynamics-simulation command-line-tool trajectory-analysis mdanalysis
Python
•
GNU General Public License v3.0
•8•23•9•1•Updated May 1, 2026May 1, 2026
membrane-curvature
Public
MDAnalysis tool to calculate membrane curvature.
python molecular-dynamics-simulation trajectory-analysis
python molecular-dynamics-simulation trajectory-analysis mdanalysis
Python
•
GNU General Public License v3.0
•9•35•7•1•Updated Apr 30, 2026Apr 30, 2026
mdaencore
Public
Ensemble overlap comparison software for molecular data.
Python
•
GNU General Public License v2.0
•1•0•20•1•Updated Apr 30, 2026Apr 30, 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•6•2•Updated Apr 29, 2026Apr 29, 2026
mdanalysis
Public
MDAnalysis is a Python library to analyze molecular dynamics simulations.
python science molecular-dynamics
python science molecular-dynamics computational-chemistry molecular-simulation molecular-dynamics-simulation trajectory-analysis mdanalysis
Python
•
Other
•830•1.6k•430•81•Updated Apr 27, 2026Apr 27, 2026
benchmarks
Public
Performance benchmarks of MDAnalysis provided by ASV.
mdanalysis
mdanalysis
Shell
•
BSD 3-Clause "New" or "Revised" License
•4•3•1•0•Updated Apr 27, 2026Apr 27, 2026
MDAKits
Public
The MDAnalysis Toolkits Registry
Python
•
Other
•34•19•55•5•Updated Apr 26, 2026Apr 26, 2026
distopia
Public
SIMD instructions for faster distance calculations.
C++
•
MIT License
•7•25•13•3•Updated Apr 7, 2026Apr 7, 2026
mdakit-cookie
Public
0•0•0•0•Updated Apr 5, 2026Apr 5, 2026
MDAnalysisData
Public
Access to data for workshops and extended tests of MDAnalysis.
python molecular-dynamics dataset-manager
python molecular-dynamics dataset-manager mdanalysis
Python
•
BSD 3-Clause "New" or "Revised" License
•4•19•5•2•Updated Apr 3, 2026Apr 3, 2026
mdanalysis-subprojects-branding
Public
Logos and branding for MDAnalysis subprojects
mdanalysis
mdanalysis
Python
•1•0•0•1•Updated Mar 12, 2026Mar 12, 2026
MDAnalysis.github.io
Public
MDAnalysis home page mdanalysis.org as GitHub pages.
CSS
•48•14•25•2•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
•6•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
•9•0•0•0•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-format molecular-dynamics-simulation gromacs
file-format molecular-dynamics-simulation gromacs trajectory
C
•
BSD 3-Clause "New" or "Revised" License
•5•13•11•1•Updated Oct 14, 2025Oct 14, 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
•7•33•2•0•Updated Oct 12, 2025Oct 12, 2025
imd-workshop-2024
Public
Materials for the virtual 2024 MDAnalysis IMD streaming workshop.
python streaming lammps
python streaming lammps namd gromacs mdanalysis
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•17•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

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MDAnalysis

All

All

76 repositories

UserGuide

mdacli

membrane-curvature

mdaencore

GridDataFormats

mdanalysis

benchmarks

MDAKits

distopia

mdakit-cookie

MDAnalysisData

mdanalysis-subprojects-branding

MDAnalysis.github.io

branding

cookiecutter-mdakit

griddataformats-feedstock

parallelization-benchmarks

solvation-analysis

mdanalysis-sphinx-theme

UGM2025

pytng

mda-xdrlib

panedr

imd-workshop-2024

mda-openbabel-converter

transport-analysis

WorkshopHackathon2018

WorkshopMDMLEdinburgh2022

UGM2023

MDAnalysisWorkshop-Intro1Day

All

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Repositories list

76 repositories