srDFT_G2/Big_data/Small_core/script.sh

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2019-03-28 15:14:31 +01:00
atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de