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. The course consists of lectures and hands-on exercises. GROMACS will be used in the exercise sessions.
GROMACS has long had an extremely useful preprocessor tool that prepares molecular dynamics simulations for execution. The preprocessor […]
HPC applications have always had to grapple with running on a wide range of hardware. The current era […]
The recent GROMACS advanced workshop was enthusiastically attended by 30 participants from Sweden, Finland, and even around the […]
In collaboration with BioExcel, ENCCS is offering an online workshop on advanced GROMACS simulations taught by Dr Mark Abraham, […]