UNRES-Dock example update

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

diff --git a/examples/UNRES-Dock/output/prepare_all.csh b/examples/UNRES-Dock/output/prepare_all.csh
index 134ca2c..bac8549 100755 (executable)
--- a/examples/UNRES-Dock/output/prepare_all.csh
+++ b/examples/UNRES-Dock/output/prepare_all.csh
@@ -5,7 +5,7 @@ set protein1 = 1UDI_A.pdb
 set protein2 = 1UDI_B.pdb
 
 # Provide number of steps in milions
-set nstep = 0.05
+set nstep = 0.5
 
 # Provide number of clusters
 set nclust = 10
@@ -16,6 +16,8 @@ set temper = 300
 # Provide UNRES instalation pathway
 set UNRES = /users2/vetinari/unres_hom_m/unres
 
+# Provide PULCGRA pathway
+set pulchra = /users2/vetinari/pulchra306
 
 
 ################################################################################
@@ -25,12 +27,14 @@ 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=PULCHRA=$pulchra=" cluster2allatom_example.csh > cluster2allatom.csh
+chmod +x cluster2allatom.csh
 
 # Generation of initial orientations
 echo "Generation of initial orientations"
 echo "TER" > TER
-#gfortran -O3 generator_v13b.f -o generator_v13b
-#./generator_v13b $protein1 $protein2 0 > log
+gfortran -O3 generator_v13b.f -o generator_v13b
+./generator_v13b $protein1 $protein2 0 > log
 grep -v "TER" $protein1 > prot1
 grep -v "TER" $protein2 > prot2
 cat prot1 "TER" prot2 > reference.pdb