Objectives
The course will make the attendants familiar with simulation technologies used in Life Sciences and their specific adaptation to HPC environment
Detailed outline:
Introduction to biomolecular simulation
Coarse-grained and atomistic simulation strategies
Automated setup for simulation
HPC specifics: Large scale parallelization, use of GPU’s
Storage and strategies for large scale trajectory analysis
Learning Outcomes: Setup, execute, and analyze standard simulations in HPC environment
Requirements
Prerequisites: Basic knowledge of structural bioinformatics Basic knowledge of parallelization strategies Material will be provided during the course, students are welcome to provide their own use cases.
Materials
INTELLECTUAL PROPERTY RIGHTS NOTICE:
• The User may only download, make and retain a copy of the materials for his/her use for non‐commercial and research purposes.
• The User may not commercially use the material, unless has been granted prior written consent by the Licensor to
do so; and cannot remove, obscure or modify copyright notices, text acknowledging or other means of identification or disclaimers as they appear.
• For further details, please contact BSC‐CNS patc [at] bsc [dot] es