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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 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
# 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 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=$UNRES=" start_cluster_example.mat > start_cluster.mat
sed -e "s=UUU=$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
# 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
grep -v "TER" $protein1 > prot1
grep -v "TER" $protein2 > prot2
cat prot1 "TER" prot2 > reference.pdb