GROMACS¶
Description¶
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with 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 (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. This container was downloaded from NVIDIA GPU Cloud. It cannot be modified. No new packages can be added to this installation. Use the core gromacs module when requesting package addition. NGC Singularity container: 2022.3.sif Usage: ml purge ml ngc-gromacs/2022.3 gmx
Environment Modules¶
Run module spider ngc-gromacs to find out what environment modules are available for this application.
Environment Variables¶
- HPC_GROMACS_DIR - installation directory
Categories¶
Chemistry, Molecular Dynamics