#!/bin/bash

# Submit a serial pmemd job

##export AMBERHOME=/programs/amber12
export AMBERHOME=/programs/amber13_20120925
export PATH=/programs/local/bin:/programs/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/lib64/qt-3.3/bin:/usr/kerberos/bin:/programs/bin:/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/opt/torque/bin
export LD_LIBRARY_PATH=/programs/local/lib:/programs/lib:/usr/local/lib:::/programs/lib:/usr/local/lib


if grep -q "Total wall time" equil.o  ; then
#
# Production
#
##/programs/amber12/bin/pmemd \
/programs/amber13_20120925/bin/pmemd \
 -p ../input/13_SolCl.parm7 \
 -c prod.rst7 \
 -i ../../prod1.in \
 -o prod2.o \
 -r prod2.rst7 \
 -x prod2.nc \
 -inf prod2.info \
 -l prod2.log 
#

fi 
