set temper = 300
# Provide UNRES instalation pathway
-set UNRES = /users2/vetinari/unres_hom_m/unres/
+set UNRES = /users2/vetinari/unres_hom_m/unres
+# Provide PULCGRA pathway
+set pulchra = /users2/vetinari/pulchra306
################################################################################
################################################################################
sed -e "s=UUU=$UNRES=" start_unres_example.mat > start_unres.mat
sed -e "s=UUU=$UNRES=" start_wham_example.mat > start_wham.mat
-sed -e "s=UUU#=$UNRES=" start_cluster_example.mat > start_cluster.mat
+sed -e "s=UUU=$UNRES=" start_cluster_example.mat > start_cluster.mat
+sed -e "s=PULCHRA=$pulchra=" cluster2allatom_example.csh > cluster2allatom.csh
+chmod +x cluster2allatom.csh
# Generation of initial orientations
echo "Generation of initial orientations"
rm seq_raw
set range1 = `echo $nstep2 / 2500 | bc | awk -F "." '{print $1}'`
-set range1 = `echo $range1 \* 24 | bc`
+set range1 = `echo $range1 | bc`
set div = `echo 12000 \* 10 / 24 | bc | awk -F "." '{print $1}'`
set range0 = `echo $range1 - $div | bc | awk -F "." '{print $1}'`
if ($range0 < 0 ) then