MDAnalysis Tutorial at the 2015 CECAM Macromolecular Simulation Software Workshop

Last updated:Jun 24, 2016
Authors:Oliver Beckstein, David Dotson
Tutorial:1.0.3
MDAnalysis:≥ 0.11

MDAnalysis is an open source Python library that helps you to quickly write your own analysis algorithm for studying trajectories produced by the most popular simulation packages [Michaud-Agrawal2011].

The CECAM Macromolecular simulation software workshop contains a two-day mini-workshop on analysing simulation data lead by Dr Phillip Fowler (Oct 14/15, 2015). As part of the workshop, a team of MDAnalysis developers (Oliver Beckstein, David Dotson, Tyler Reddy, Phil Fowler) will be at hand to give an introduction to MDAnalysis on the first day and be available to help with projects during the hackathon on the second day.

In order to prepare for the tutorial session on Wednesday Oct 14, 2015 you should

  1. install MDAnalysis (and its dependencies) on your laptop (Linux or Mac OS X)
  2. download example data

Note

Please complete these two tasks well in advance of the workshop because there will be very little time to do this during the tutorial session. The example data real-world trajectories are about 300 MiB and downloading over a WiFi connection with 25 other people attempting to do the same will almost certainly fail.