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.
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
- 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.