GROMACS

is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids.

GROMACS is a free and open-source software suite for high-performance molecular dynamics and output analysis.

Available Modules

Currently we have the following GROMACS modules available:

JGU HPC Modules
---------------- /apps/easybuild/current/core/modules/all ----------------
   bio/GROMACS/2023.3-foss-2023a-PLUMED-2.9.0
   bio/GROMACS/2024.3-foss-2023a-CPU          (D)

Usage#

When loading bio/GROMACS/2024.3-foss-2023a-CPU you can choose from four different binaries using the command line:

• gmx - single precision without OpenMPI
• gmx_mpi - single precision with OpenMPI
• gmx_d - double precision without OpenMPI
• gmx_d_mpi - double precision with OpenMPI