Gromacs

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GROMACS is a Molecular Dynamics software.

A sample job script for GROMACS looks like this:

#!/bin/bash
#SBATCH --time=3-00:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=36
#SBATCH -o output.out

module purge
module load gromacs/2018.4-gcc

gmx mdrun -ntomp 36 >> mdrun.out 2>&1


Detailed information on the usage of GROMACS software can be found on their website: