Introduction to GROMACS on SeaWulf

GROMACS is a highly efficient molecular dynamics simulation software package used for simulating biomolecular systems such as proteins, lipids, and nucleic acids. It is optimized for high-performance simulations and is widely used in computational chemistry and biophysics.

Available GROMACS Versions

SeaWulf currently provides the following GROMACS versions:

• gromacs/5.1.1
• gromacs/gcc12/mvapich2/2022.2-skylake
• gromacs/aocc3.2/mvapich2/2022.2-epyc
• gromacs/gcc12/mvapich2/2023.2-a100
• gromacs/aocc3.2/openmpi/2022.2-epyc
• gromacs/intel2022.2/mpi/2022.2-epyc
• gromacs/gcc12/mvapich2/2022.2-epyc
• gromacs/intel2022.2/mpi/2022.2-skylake

To load GROMACS 2023.2-a100, use the following command: