#!/bin/sh
##Prepare files
cd gausst1
../../pes prld_tscan1.log ../prld_min_orient.pdb EUMP2 'D(1,3,12,2)'
echo >> s_file.txt
cd ../gausst2
../../pes prld_tscan2.log ../prld_min_orient.pdb EUMP2 'D(3,6,9,12)'
echo >> s_file.txt
cd ../gausst3
../../pes prld_tscan3.log ../prld_min_orient.pdb EUMP2 'D(1,3,6,9)'
echo >> s_file.txt
cd ../gausst4
../../pes prld_tscan4.log ../prld_min_orient.pdb EUMP2 'D(12,1,3,6)'
echo >> s_file.txt
cd ..
cat gausst1/e_file.txt gausst2/e_file.txt gausst3/e_file.txt gausst4/e_file.txt > scan/scan_prld.qme

##Run scan
cd scan
./initialize
charmm < prld_allscan.inp > prld_allscan.out
../../scanplot scan_prld.qme scan_prld.mme
cd ..
