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correr_scpe.sh
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correr_scpe.sh
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#!/bin/bash
#$ -S /bin/sh
for j in `cat lista_pdb`
do
echo $j
echo $j > kk
cp /home/julia/Documentos/Evo-idp/Evo-ordenadas/SCPE/Estructuras/$j.pdb .
uno=$(cut -f1 -d"_" kk)
dos=$(cut -f2 -d"_" kk)
echo $uno
echo $dos
# sed "/PROTEIN CHAIN=/c\PROTEIN CHAIN= $dos" inputfile1.in > inputfile2.in
# sed "s/var/"$dos"/g" inputfile1.in > inputfile2.in
sed "s/XXXXXXXXXXX/"$j"/g" inputfile1.in > inputfile3.in
sed "s/var/"$dos"/g" inputfile3.in > inputfile2.in
rm inputfile3.in
./scpe.exe inputfile2.in
# #inputfile2.in
#
#
mv Contact-information.dat /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/Contactos/Contact-$j.dat
mkdir /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/OUT/$j/
mv /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/$j*.dat /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/OUT/$j/
mv /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/$j*.Freq /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/OUT/$j/
mv /home/julia/Documentos/Evo-idp/Evo_UNC/ORDENADAS/SCPE/$j*.Prob /home/julia/Documentos/Evo-idp/Evo-ordenadas/SCPE/OUT/$j/
rm $j.pdb
done