- Running a GROMACS job on multi node cluster. Here is an example of a submission script GROMACS job on ARC
- All the many programs within Gromacs are accessed from just one executable, called gmx. The double-precision version, which is rarely used, is called gmx.
- It is primarily designed for biochemical molecules, but it has also been used on non-biological systems. GROMACS generally scales well on OSC platforms.
- GROMACS is a software package for simulations of molecular dynamics.
- GROMACS is a very efficient engine to perform molecular dynamics simulations and energy minimization particularly of proteins.
- ••• GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions...
- Gromacs recommends sourcing the GMXRC.bash script to set up the user's environment, but since we're using environment modules we can't do that.
- For larger jobs, it is best to use MPI. (see the Benchmarks page) for details. Considerations for Gromacs jobs on rhel8
- GROMACS logo GROningen MAchine for Chemical Simulations (GROMACS) is a free, open-source, molecular dynamics package.
- GROMACS is a highend, high performance research tool designed for the study of protein dynamics using classical molecular dynamics theory.