The MDAnalysis Project develops open-source tools for the analysis of molecular simulation data, providing researchers with efficient and accessible solutions for studying molecular structures and dynamics.
MDAnalysis is a fiscally sponsored project of NumFOCUS, a nonprofit that promotes open practices in research, data, and scientific computing.
At the core of the project is MDAnalysis, an open-source Python library for analyzing molecular dynamics (MD) trajectories across multiple formats. MDAnalysis enables seamless reading and writing of simulation data, allowing users to efficiently analyze molecular structures and dynamics, including particle-based trajectories and individual coordinate frames (e.g., biomolecules in the PDB format).
With MDAnalysis, you can access atomic coordinates as NumPy arrays, providing a flexible and efficient framework for complex analysis tasks. The library includes powerful atom selection commands for extracting subsets of structures and supports trajectory transformations (e.g., fitting to a reference structure).
Learn more about our mission, development, team, and governance on the About MDAnalysis page.
Get Started
If you’re new to MDAnalysis, explore the following resources to install the MDAnalysis package, access tutorials, and dive into the documentation:
Community
MDAnalysis is driven by an active community of users and contributors. Stay updated and get involved through the following pages:
- Community — Get involved, ask questions, and collaborate.
- Blog — Stay updated with development news and community highlights.
- Events — Join workshops, conferences, and mentoring programs.
Contributing
Want to contribute to MDAnalysis? Here’s how:
- Contribute — Learn how to help improve MDAnalysis through coding, documentation, or discussions.
- MDAKits and MDA-based tools — Build and extend MDAnalysis with MDAKits.
- Support MDAnalysis financially — Donate via NumFOCUS to sustain the project.
Citing MDAnalysis
If you use MDAnalysis in your research, please cite it appropriately and consider displaying our MDAnalysis badge in your projects. All citation formats and badge instructions are available in our Citation guidelines.
Additionally, consider displaying our badge in your projects that use MDAnalysis. We provide several embedding markup examples.
Funding & Support
If you find MDAnalysis useful and would like to support its continued development, please consider making a donation. You can learn more about out Sponsors in our Funding page.
Donations are made through our fiscal sponsor, NumFOCUS, which is a 501(c)(3) non-profit charity in the United States; as such, donations to NumFOCUS are tax-deductible as allowed by law. As with any donation, you should consult with your personal tax adviser or the IRS about your particular tax situation.
