Welcome to MDAnalysis User Guide’s documentation!

MDAnalysis version: 2.3.0-dev0

Last updated: Oct 23, 2022

MDAnalysis (www.mdanalysis.org) is a Python toolkit to analyse molecular dynamics files and trajectories in many popular formats. MDAnalysis can write most of these formats, too, together with atom selections for use in visualisation tools or other analysis programs. It provides a fast framework for complex analysis tasks, as well as flexible tooling to construct your own analyses.

Why MDAnalysis?

The typical use case for MDAnalysis is to manipulate or analyse molecular dynamics trajectories. The library focuses on two key features:

• Memory efficiency. The size of trajectory data can quickly overwhelm the memory resources of your computer. MDAnalysis typically accesses your trajectory by only loading data for one frame at a time. This allows you to work with trajectories of any length without difficulty.

• Flexibility. MDAnalysis is constructed to be easily extensible. If an analysis method is not already available in MDAnalysis, you can write your own custom trajectory analysis with the building blocks provided. If you need to read in a custom file format, you can construct your own Reader or Parser that will automatically get picked up when MDAnalysis is constructing a Universe from files. You can create and add your own labels for atoms, residues, or segments (called topology attributes) and relationships between atoms (e.g. bonds, angles).

Participating

MDAnalysis welcomes all contributions from its users. There are many ways you can help improve MDAnalysis, from asking questions on the mdnalysis-discussion mailing list, to raising issues on the Issue Tracker, to adding your own code. Please see Contributing to MDAnalysis for an introduction and guide to contributing to the code and documentation.

Important

Ground rules and expectations

The MDAnalysis community subscribes to a Code of Conduct. By participating in this project and community, you agree to abide by its terms. Please read it.

In general, we expect you to be kind and thoughtful in your conversations around this project. We all come from different backgrounds and projects, which means we will not always agree. Try to listen and understand why others hold their viewpoints in discussions. Rather than blaming each other, focus on helping to resolve issues and learning from mistakes.

Communications

Questions and discussions about MDAnalysis take place on the mailing lists and this repository’s Issue Tracker. Anybody is welcome to join these conversations. Please ask questions about the usage of MDAnalysis on the mdnalysis-discussion mailing list, and report problems on the Issue Tracker.

Wherever possible, do not take these conversations to private channels, including contacting the maintainers directly. Keeping communication public means everybody can benefit and learn from the conversation.