Class

Course MDAnalysis for Efficient Simulation Pre- and Post-Processing

Would you like to make the analysis of your simulation data much easier and repeatable, and even be able to run it efficiently on a supercomputer?

Icoon training
26 — 28 May 2021
Time
13.00-18.00h
Location
Online

MDAnalysis is an object-oriented Python library that will assist you in the analysis of trajectories from molecular dynamics (MD) simulations in many popular formats. It can write most of these formats, too, together with atom selections suitable for visualization or native analysis tools.

What?

In this course you will:

  • Learn how MDAnalysis works directly from the development team of the library
  • Make use of the library functions to design your own tasks and facilitate your everyday work
  • Test the efficiency of running post-processing in a supercomputer

Requirements:

  • Basic knowledge of Linux
  • Basic knowledge of Python and use of Jupyter notebooks
  • Your own laptop with an up-to-date browser

This course is organised within the context of the European PRACE partnership.