Makeconf

go back to Main Page, Computational Resources, Scripts, Macromodel_to_gaussian

This is a bash 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.

---

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