GROMACS

There are two different primary configuration of GROMACS:

• gromacs-X.Y.Z is single precision (float)
• gromacs-plumed-X.Y.Z+<compiler module> is double precision, compiled with the stated compiler and MPI code, with PLUMED and Reconnaissance Metadynamics

gromacs.sbatch demonstrates how to run a short Gromacs job (the d.dppc test case) in parallel. Submit to the queue by:

cd $HOME/rcchelp/software/gromacs.rcc-docs
sbatch gromacs.sbatch
# and / or
sbatch gromacs-plumed.sbatch

The submission scripts can be modified to suit your needs