#! /bin/bash
#PBS -l mppwidth=32
#PBS -l mppdepth=1
#PBS -l mppnppn=32
####PBS -j oe
#PBS -A nn4700k
#PBS -N "gmx"
#PBS -r n
#PBS -m ae
#PBS -M tom.venken@mbi.uib.no

# make sure we are in the right directory in case writing files
cd $WORKDIR || exit 111

module load gromacs

grompp=grompp_mpi
mdrun=mdrun_mpi

aprun -B $mdrun -deffnm dynamic -rcon 1.2