GROMACS (Groningen Machine for Chemical Simulations) is a versatile package which performs molecular dynamics, i.e. simulates the Newtonian equations of motion for systems with hundreds to millions of particles.
It is primarily designed for biochemical molecules like proteins and lipids 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.
- GROMACS website
- GROMACS tutorials
- The calling structure for GROMACS is quite complicated. It is strongly recommended that users become familiar with the program before submitting jobs to PSC resources. A good place to start is the online GROMACS tutorials. See particularly the section "General GROMACS Use".
To see what versions of GROMACS are available type
module avail gromacs
To see what other modules are needed, what commands are available and how to get additional help type
module help gromacs
To use GROMACS, include a command like this in your batch script to load the gromacs module:
module load gromacs
Be sure you also load any other modules needed, as listed by the
module help gromacs command.