Editing Makeconf

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This is a SED and AWK script.
It creates the geometries of the first isomer, it gets the geometries of the other isomers on list thanks to the [[conf]] script. It prepares the Gaussian inputs for all the isomers and sends them to the queue.

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awk '{print $1}' < list  > list_noe

awk '{;if($9 =="X"){;print $21,$3,$4,$5};}' < "$1".mae  > "$1"_conf1.coord

cp "$1"_conf1.coord conf1

for i in `cat list_noe`
   do
   echo $i
   ~/bin/conf "$i" $1
   cat part1 > "$1"_conf"$i".in
   cat "$1"_conf"$i".coord >> "$1"_conf"$i".in
   cat part2 >> "$1"_conf"$i".in
   echo "  " >> "$1"_conf"$i".in
   qs 1 q g03 "$1"_conf"$i".in
   done

   cat part1 > "$1"_conf1.in
   cat "$1"_conf1.coord >> "$1"_conf1.in
   cat part2 >> "$1"_conf1.in
   echo "  " >> "$1"_conf1.in
   qs 1 q g03 "$1"_conf1.in