This course gives advanced practical tips on how to run GROMACS MD simulations efficiently on modern hardware including both CPUs and GPUs. In addition to speeding up MD simulations, also workflow automation, advanced sampling techniques and future developments are discussed. CSC’s Puhti supercomputer will be used for the hands-on exercises.

The course consists of lectures and hands-on exercises. GROMACS will be used in the exercise sessions.

The event is organized in collaboration with BioExcelCSCENCCS and supported by EuroCC.

Learning outcome

After the course the participants should have the skills and knowledge needed to 1) efficiently use CPU and GPU resources in GROMACS simulations 2) apply workflows and python API for GROMAC simulations and 3) run QM/MM simulations.

For more information, please visit the CSC website.