#!/bin/bash
#
#Script jobs            # Comment
#
#$ -q all.q             # Use specific queue
#$ -N gromacs                  # Job Name
#$ -cwd                 # Change to current working Directory
#$ -S /bin/bash         # Job run shell
#$ -V                   # Export environment variables into script
#$ -j y                 # Merge standard out and error into one file
#$ -o gt_wt_close_md_20ns.txt
#$ -pe mpich 16         # MPI environment use for 2 cores

module load gromacs-5.0.4_openmpi
$(which mpirun) -np $NSLOTS $(which mdrun_mpi)  -deffnm gt_wt_close_md_20ns -cpi gt_wt_close_md.cpt