The MDAnalysis library (import MDAnalysis) is open-source code, available under the GNU Lesser General Public License, version 2.1 or later (LGPLv2.1+). MDAnalysis provides comprehensive documentation to help users at all levels—whether you’re just getting started, developing new tools, or contributing to the project. From step-by-step tutorials to an in-depth API reference, these resources will guide you through installing, using, and extending MDAnalysis.
The MDAnalysis Project maintains many other software projects related to working with data in the molecular sciences, which can be found under the MDAnalysis GitHub organization.
The User Guide is the best place for new users to start. It includes:
AtomGroup)The API Reference offers detailed documentation on all MDAnalysis modules, classes, and functions—perfect for developers and advanced users.
Learn about the design philosophy and scientific impact of MDAnalysis in the MDAnalysis paper.
If you need help or have ideas, visit our Community page to learn about available discussion channels.