NAMD

namd.sbatch is a submission script that can be used to submit the apoa1.namd calculation job to the queue.

#!/bin/sh

#SBATCH --job-name=namd
#SBATCH --output=namd-%j.out
#SBATCH --constraint=ib
#SBATCH --exclusive
#SBATCH --nodes=4

module load namd/2.9

mpirun namd2 apoa1.namd

The script can be submitted with this command:

sbatch namd.sbatch