# MDAnalysis/mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Repository: https://github.com/MDAnalysis/mdanalysis
Canonical: https://ross.abutalabs.com/products/mdanalysis
Homepage: https://mdanalysis.org
Language: Python
License: NOASSERTION
License Family: other
Topics: molecular-dynamics, python, science, trajectory-analysis, molecular-simulation, molecular-dynamics-simulation, mdanalysis, computational-chemistry
Last push: 2026-08-18T08:05:22+00:00

## Health v2 (maintenance only)
Score: 74/100 (v2, computed 2026-09-03T02:20:16.233290+00:00)
- activity 98, release rhythm 28, longevity 100
- inputs: {"age_days": 4170, "days_push": 15, "days_rel": 320, "gap_med": 164.5, "n_releases_24m": 3}
- flags: no_license
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 1637, forks 858 (observed 2026-08-28T04:05:14.789959+00:00)

## What it is
MDAnalysis is an open-source Python library for analyzing molecular dynamics simulations of many-body systems at the molecular scale. It reads and writes trajectory and topology formats from popular simulation packages like GROMACS, Amber, NAMD, and LAMMPS, exposing atomic data as NumPy arrays with built-in analysis algorithms.

## Use cases
- analyze molecular dynamics trajectories in python
- compute RMSD and structural alignment of proteins
- read GROMACS or Amber trajectory files
- calculate center of mass and distances of atom groups
- select subsets of atoms from simulation topologies
- analyze drug-protein interactions from MD simulations
- convert between molecular simulation file formats

## When to choose
- you need to analyze MD simulation trajectories from common packages in Python
- you want NumPy-based access to atomic coordinates, velocities, and forces
- you need established analysis algorithms like RMSD, contacts, or distances
- you work with biomolecular or materials simulation data

## When to avoid
- you need to run or set up simulations rather than analyze them
- you need a GUI-based visual analysis tool
- your data is not molecular simulation trajectory or topology data

## Facets
- artifact type: library
- maturity: stable
- function: data-science, parser, math, simulation
- domain: chemistry, bioinformatics, data-science, simulation
- platform: python, cross-platform
- tags: molecular-dynamics, trajectory-analysis, computational-chemistry, numpy, scientific-computing, gromacs, pdb, science

## Member repositories
- MDAnalysis/mdanalysis (main) score 74

## Provenance
- Observed fields: from GitHub, fetched 2026-08-28T04:05:14.789959+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-30T03:46:39.836383+00:00, confidence not recorded.
  - readme: https://github.com/MDAnalysis/mdanalysis (fetched 2026-08-28T04:05:14.789959+00:00, sha 6946269c5af1)
  - homepage: https://mdanalysis.org (fetched 2026-08-29T11:19:55.880636+00:00, sha 91851f1a7439)
  - site_page: https://www.mdanalysis.org/about (fetched 2026-08-29T11:19:55.884479+00:00, sha c619fc32a192)
  - site_page: https://www.mdanalysis.org/documentation (fetched 2026-08-29T11:19:55.886301+00:00, sha 243dbabfc545)
  - registry_pypi: https://pypi.org/pypi/mdanalysis/json (fetched 2026-08-29T11:19:55.888139+00:00, sha b8d9b8523f73)
- Data as of 2026-08-30T08:39:29.467469+00:00.