MDAnalysis installation instructions

You will need a working installation of MDAnalysis on your Linux or Mac OS X laptop. Windows is not supported at this time but Windows users can try to use a virtual machine with MDAnalysis pre-installed.

For this tutorial, you will need at least version 0.11 of MDAnalysis (which should be automatically installed when you follow the instructions below).

The installation recipes will install MDAnalysis, MDAnalysisTests (test cases) [1], and all required libraries and Python packages.

Note

If you have problems at any stage, ask for Help!.

Installation methods

We tested two approaches to install MDAnalysis and all its dependencies. The first approach is based on the conda package management system and is recommended for anyone new to scientific computing with Python (or if the second approach fails).

• conda-based installation of MDAnalysis
• pip and native distribution package manager installation of MDAnalysis

Help!

If there are problems then please have a closer look at the installation notes and the installation recipes; in particular, installing the netcdf library can become more involved.

If you need help with installation issues, please do not hesitate to ask on the user discussion group or via the issue tracker.

If nothing else works you can also use a complete installation inside a virtual machine with MDAnalysis pre-installed.

Footnotes

[1]	For the workshop you will also need to additionally download example trajectories.