Mercurial > repos > marpiech > norwich_tools

diff test-data/rdock/1nem_rdock.prm @ 0:bc03dbb6eb37 draft

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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author marpiech
date Mon, 29 Aug 2016 03:38:13 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/rdock/1nem_rdock.prm	Mon Aug 29 03:38:13 2016 -0400
@@ -0,0 +1,28 @@
+RBT_PARAMETER_FILE_V1.00
+TITLE 1nem_APT
+
+RECEPTOR_FILE 1nem_rdock.mol2
+RECEPTOR_FLEX 3.0
+
+##################################################################
+### CAVITY DEFINITION: REFERENCE LIGAND METHOD
+##################################################################
+SECTION MAPPER
+    SITE_MAPPER RbtLigandSiteMapper
+    REF_MOL 1nem_lig.sd
+    RADIUS 4.0
+    SMALL_SPHERE 1.0
+    MIN_VOLUME 100
+    MAX_CAVITIES 1
+    VOL_INCR 0.0
+   GRIDSTEP 0.5
+END_SECTION
+
+#################################
+#CAVITY RESTRAINT PENALTY
+#################################
+SECTION CAVITY
+    SCORING_FUNCTION RbtCavityGridSF
+    WEIGHT 1.0
+END_SECTION
+