1. How to use this tutorial

We will first determine if you need to install MDAnalysis.

After that, the tutorial is designed to be read and worked through by yourself at your own pace. It contains short examples that introduce important features and ideas. You should run all these examples and code snippets yourself. Exercises (with solutions) are included. Follow tutorial online in your browser, starting with the chapter Basics.

1.1. Have you installed MDAnalysis?

Test if you can successfully import MDAnalysis: on the command line start the python program

python

and type

import MDAnalysis
from MDAnalysis.tests.datafiles import PSF, DCD

print(MDAnalysis.Universe(PSF, DCD))
print(MDAnalysis.__version__)

Do you see <Universe with 3341 atoms> and does the last command print 0.18.0 or higher?

  • NO, I need to install MDAnalysis: If you have not installed MDAnalysis yet or if you need to upgrade, start with Installing MDAnalysis.

  • YES, I have the latest version installed: You can immediately read about the initial Preparations.