UNRES-Dock example update

[unres.git] / examples / UNRES-Dock / prepare_all.csh

diff --git a/examples/UNRES-Dock/prepare_all.csh b/examples/UNRES-Dock/prepare_all.csh
index bf4101a..bac8549 100755 (executable)
--- a/examples/UNRES-Dock/prepare_all.csh
+++ b/examples/UNRES-Dock/prepare_all.csh
@@ -14,8 +14,10 @@ set nclust = 10
 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
 
 
 ################################################################################
@@ -23,8 +25,10 @@ set UNRES = /users2/vetinari/unres_hom_m/unres/
 ################################################################################
 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"
@@ -160,7 +164,7 @@ echo $seqq >> seq
 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