Introduction to Biomolecular modeling and Molecular dynamics in HPC

(Classical and Quantum)

Purpose of the course

The purpose of this course is to present to existing and potential users of Molecular Dynamics packages the method, the necessary steps for a successful simulation, common practices, common mistakes. The steps for a complete simulation workflow i.e. system setup up to final properties evaluation will be presented using popular software packages.


After the course the participants should be able to efficiently use their prefered MD application (i.e. NAMD, GROMACS, LAMMPS, CP2K), for molecular modelling and molecular dynamics simulations,  how to create configuration files based on their needs, tuning the models, how to efficiently use the resources based on the simulation details, avoid common mistakes

RESCHEDULED, ONLINE – PRACE Training Centre: Machine Learning in HPC, 11-12 June 2020.

Machine Learning in HPC


11-12 June 2020


After the course the participants should be able to understand basic principles in Machine Learning and apply basic machine learning methods.

Learn how to efficiently use HPC infrastructures to get
the best performance out of different machine learning tools. How to use these machine learning frameworks like: Tensorflow, PyTorch, Keras, Horovood with hands-on sessions.

Learn using multiple GPUs to significantly shorten the time required to train lots of data, making solving complex problems feasible.

Learn best-practices to avoid common mistakes to efficiently use the HPC infrastracture and overcome the scalability challenges when using parallel computing techniques