Using 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?

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

Who?

- Everyone interested in learning how to make efficient pre- and post-processing of simulation data, particularly for molecular dynamics (MD)

Requirements:

- Basic knowledge of Linux

- Basic knowledge of Python and use of Jupyter notebooks

https://github.com/MDAnalysis/WorkshopPrace2021