Mercurial > repos > marpiech > norwich_tools_docking2
diff test-data/rdock/1nem_rdock.prm @ 0:4cc079c67fab draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 08:34:42 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1nem_rdock.prm Mon Aug 29 08:34:42 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 +
