#!/bin/bash
rm *.ov
pdb_dc
#export NOF=$( nnof )
export NOF=`nnof`
echo $NOF
rm X.LST
#force field for each:
for (( i=1; i<=$NOF; i++))
do
echo $i
echo $i.fr >> X.LST
mkdir tmp 
cp $i.fr.x tmp/FILE.X
cp *TXT tmp
cd tmp
mv F.TXT G.TXT
#make gaussian input:
xinp
g09 FILE.INP FRE.OUT
gg FRE.OUT z
echo AUTO > AUTO
#fix windows version of gaussian:
sed -i 's/|/\\/g' FRE.OUT
#extract force field and gradient:
gar9
cp FILE.FC ../$i.fr.fc
cp FILE.GR ../$i.fr.gr
cd ..
rm -rf tmp
done
cp FILE.X BIG.X
cctopt
cctn