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Making 256 files with variables
03-12-2010
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03-16-2010
# Titaan-tetra-isopropksiid 0 1 Ti1 O2 Ti1 1.80 O3 Ti1 1.80 O2 109.00 O4 Ti1 1.80 O2 109.00 O3 120.00 O5 Ti1 1.80 O2 109.00 O4 120.00 C6 O2 1.40 Ti1 145.00 O3 0.00 H7 C6 1.10 O2 109.00 O2 X C8 C6 1.40 O2 109.00 H7 120.00 H9 C8 1.10 C6 109.00 C6 0.00 H10 C8 1.10 C6 109.00 C6 120.00 H11 C8 1.10 C6 109.00 C6 240.00 C12 C6 1.40 O2 109.00 C8 120.00 H13 C12 1.10 C6 109.00 C6 0.00 H14 C12 1.10 C6 109.00 C6 120.00 H15 C12 1.10 C6 109.00 C6 240.00 C16 O3 1.40 Ti1 145.00 O4 0.00 H17 C16 1.10 O3 109.00 O3 Y C18 C16 1.40 O3 109.00 H17 120.00 H19 C18 1.10 C16 109.00 C16 0.00 H10 C18 1.10 C16 109.00 C16 120.00 H21 C18 1.10 C16 109.00 C16 240.00 C22 C16 1.40 O2 109.00 C18 120.00 H23 C22 1.10 C16 109.00 C16 0.00 H24 C22 1.10 C16 109.00 C16 120.00 H25 C22 1.10 C16 109.00 C16 240.00 C26 O4 1.40 Ti1 145.00 O5 0.00 H27 C26 1.10 O4 109.00 O4 Z C28 C26 1.40 O4 109.00 H27 120.00 H29 C28 1.10 C26 109.00 C26 0.00 H30 C28 1.10 C26 109.00 C26 120.00 H31 C28 1.10 C26 109.00 C26 240.00 C32 C26 1.40 O2 109.00 C28 120.00 H33 C32 1.10 C26 109.00 C26 0.00 H34 C32 1.10 C26 109.00 C26 120.00 H35 C32 1.10 C26 109.00 C26 240.00 C36 O5 1.40 Ti1 145.00 O2 0.00 H37 C36 1.10 O5 109.00 O5 M C38 C36 1.40 O5 109.00 H37 120.00 H39 C38 1.10 C36 109.00 C36 0.00 H40 C38 1.10 C36 109.00 C36 120.00 H41 C38 1.10 C36 109.00 C36 240.00 C42 C36 1.40 O2 109.00 C38 120.00 H43 C42 1.10 C36 109.00 C36 0.00 H44 C42 1.10 C36 109.00 C36 120.00 H45 C42 1.10 C36 109.00 C36 240.00
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03-18-2010
#!/bin/sh
template=$1
for values in {60,150,240,330}\ {60,150,240,330}\ {60,150,240,330}\ {60,150,240,330}; do
set $values
X=$1; Y=$2; Z=$3; M=$4
sed "s/X\$/$X/;s/Y\$/$Y/;s/Z\$/$Z/;s/M\$/$M/" "$template" > "X$X-Y$Y-Z$Z-M$M"
done . Also thanks to others for giving good ideas.#!/bin/sh
template=$1
for values in {60,150,240,330}\ {60,150,240,330}\ {60,150,240,330}\ {60,150,240,330}; do
set $values
X=$1; Y=$2; Z=$3; M=$4
mkdir "X$X-Y$Y-Z$Z-M$M"
cp script ./"X$X-Y$Y-Z$Z-M$M"
sed "s/X\$/$X/;s/Y\$/$Y/;s/Z\$/$Z/;s/M\$/$M/" "$template" > ./X$X-Y$Y-Z$Z-M$M/"X$X-Y$Y-Z$Z-M$M"
cd ./X$X-Y$Y-Z$Z-M$M
babel -igzmat "X$X-Y$Y-Z$Z-M$M" -oxyz coord.xyz
source $USELIB/tm510
x2t coord.xyz > coord
define <<EOF
a coord
ired
*
*
eht
scf
iter
300
dft
on
ri
on
*
EOF
qsub script
cd ..
done .|
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