A number of Gromacs versions are available at our machines. You can see a list of available versions with:
module av apps/gromacs
Some of them are patched with PLUMED for free energy calculations, enhanced-sampling methods, etc. These are marked as XXXX.X-plumed.
If you need a different version, please let us know and we will install it for you.
Running Gromacs with GPU
Gromacs benefits greatly from GPU acceleration for non-bonding interactions. Considering requesting access to our GPU nodes (How to request GPUs) in order to accelerate your computations.