Example: Single point for multiple xyz files: Bakerset¶

#! /bin/sh


# In this example you will find how to use amsprep to run a particular job (a
# single point calculation in this case) for all molecules in the Baker set. The
# molecules are simply xyz files and contain no ADF specific information.
# amsreport is used to collect the resulting bonding energies.


rm -f runset
for f in $AMSHOME/examples/adf/BakersetSP/Bakerset/*.xyz
do
    "$AMSBIN/amsprep" -t SP -i 2.5 -b DZ -c Large -r None -m "$f" -j `basename $f .xyz`>> runset
done

chmod +x runset
./runset

echo Results
ls -t -1 *.results/adf.rkf | while read f
do
    "$AMSBIN/amsreport" "$f" BondingEnergy
done
echo Ready