#!/bin/csh -f

# Used 1-iodine propane as an example to show how to use antechamber in conjuction with Gaussian 09

echo  "Step1: run antechamber to generate gcrt file for Gaussian 09"
../../../bin/antechamber  -fi mol2 -fo gcrt -i C3H7I.mol2 -o C3H7I.gcrt -gv 1 \
  -gk "#HF/CEP-31G SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt"  >& antechamber.out || goto error

echo  "Step2: run g09 to get g09.gesp (one can modify the gesp file name using -ge flag in Step 1)"

echo  "Step3: run antechamber to assign resp charges"
../../../bin/antechamber  -fi gesp -fo ac -i g09.gesp -o C3H7I.ac -rn C3H7I -c resp -gv 1 \
   -pf y >& antechamber.out || goto error

echo  "Step 4: get prepi file from C3H7I.ac, the sequence order is NOT changed"
../../../bin/prepgen -i C3H7I.ac -f prepi -rn MOL -s yes -o C3H7I.prepi >& prepgen.out || goto error


../../dacdif -a 5.5e-3 C3H7I.gcrt.save C3H7I.gcrt
../../dacdif -a 5.5e-3 C3H7I.ac.save C3H7I.ac
../../dacdif -a 5.5e-3 C3H7I.prepi.save C3H7I.prepi

/bin/rm -f  ATOMTYPE.INF NEWPDB.PDB PREP.INF punch qout QOUT esout

exit(0)

error:
echo "  ${0}:  Program error"
exit(1)