General information about GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It provides extremely high performance compared to all other programs through custom algorithmic optimizations. More information at http://www.gromacs.org.

Several versions of GROMACS are installed at PDC. Generally, it is recommended to use the most recent version since it can be expected to be faster, more stable and less memory demanding.

Information on how to run GROMACS on AMD GPU nodes of an HPE Cray EX cluster can be found in How to run GROMACS efficiently on the LUMI supercomputer.

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

Installed software

Cluster
How to use
How to build
Dardel
Dardel-GPU
Dardel
Dardel-GPU