GROMACS
What is GROMACS
GROMACS is a versatile package for performing molecular dynamics simulations, such as simulating the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (which usually dominate simulations) many groups are also using it for research on non-biological systems, like polymers and in fluid dynamics.
GROMACS development partners
GROMACS is a team effort by developers from all over the world. At present, the development is being lead by researchers from the KTH Royal Institute of Technology and the Science for Life Laboratory in Stockholm. Staff from PDC contribute to GROMACS.
Current developments
The end of February 2024 saw the minor release of GROMACS 2024.1, which comes with a number of bug fixes. Note that none of the issues that were addressed in that release were expected to have caused any errors in previous simulation results. At the start of May, there was another minor release: GROMACS 2023.5. Now the developers are working hard to bring new features into the 2025 release.
Links
- GROMACS website: www.gromacs.org
- BioExcel Centre of Excellence GROMACS page: bioexcel.eu/gromacs-new
- GROMACS user forum: gromacs.bioexcel.eu
- GROMACS GitLab repository: gitlab.com/gromacs
Contact
For more information about GROMACS development at PDC, you are welcome to contact:
