# Set up some info to use
export infilepath="../../"
export MININ="min.in"

export AMBERHOME=/programs/amber12
export PATH=/usr/lib64/qt-3.3/bin:/usr/kerberos/bin:/programs/openmpi-1.4.4/bin:/programs/bin:/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/opt/torque/bin:$PATH
export LD_LIBRARY_PATH=/programs/lib:/programs/openmpi-1.4.4/lib:/usr/local/lib:$LD_LIBRARY_PATH

export DO_PARALLEL="mpirun -np 16"

pmemd=pmemd.MPI

#######################################################################

$DO_PARALLEL $AMBERHOME/bin/$pmemd  \
-i ${infilepath}$MININ \
-o min.out \
-l min.logfile \
-p in.parm7 \
-c in.rst7 \
-r min.rst7 \
-x min.nc \
-inf min.info 

