GROMACS Workshop – ENCCS/CSC/BioExcel
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.
Improvements to the GROMACS preprocessor (gmx grompp) during 2021
GROMACS has long had an extremely useful preprocessor tool that prepares molecular dynamics simulations for execution. The preprocessor is called with the command gmx grompp (ie. the GROMacs PreProcessor) and […]
GROMACS adopts hipSYCL for future AMD GPU support
HPC applications have always had to grapple with running on a wide range of hardware. The current era is no exception, with large contracts awarded around the world to vendors […]
GROMACS Workshop
The recent GROMACS advanced workshop was enthusiastically attended by 30 participants from Sweden, Finland, and even around the world. We were flooded with registrations to attend, and have been working […]
BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS
In collaboration with BioExcel, ENCCS is offering an online workshop on advanced GROMACS simulations taught by Dr Mark Abraham, Dr Christian Blau, Dr Artem Zhmurov and Dr. Alessandra Villa. The workshop will be […]
Improving GROMACS for API-driven simulations
The lead developer for the GROMACS Python API (gmxapi – see https://academic.oup.com/bioinformatics/article/34/22/3945/5038467), Dr Eric Irrgang of Prof. Peter Kasson’s lab (https://kassonlab.wordpress.com/), visited Stockholm recently, thanks to travel support from HPC-Europa3. […]
First GROMACS Progress Meeting
On Nov 6, the first ENCCS developer progress meeting was held. We took an in-depth look at the work Mark Abraham will do in Life Science, particularly with GROMACS. GROMACS […]
GROMACS 2021 beta release
The GROMACS team has made available a preview of version 2021. Most new features and performance are finalized, and the team would like users to try things out and help […]
GROMACS at ENCCS
GROMACS is one of the most widely-used codes in all of HPC, providing key mechanistic and energetic insight into numerous biological processes. It provided one of the two major computational […]