Mercurial > repos > marpiech > norwich_tools_docking

comparison test-data/rdock/1sj0_rdock.prm @ 2:bd50f811878f draft

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author marpiech
date Mon, 29 Aug 2016 08:10:31 -0400
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1:4bc2bd0a402c 2:bd50f811878f
1 RBT_PARAMETER_FILE_V1.00
2 TITLE 1sj0_ASTEX
3
4 RECEPTOR_FILE 1sj0_rdock.mol2
5 RECEPTOR_FLEX 3.0
6
7 ##################################################################
8 ### CAVITY DEFINITION: REFERENCE LIGAND METHOD
9 ##################################################################
10 SECTION MAPPER
11 SITE_MAPPER RbtLigandSiteMapper
12 REF_MOL 1sj0_ligand.sd
13 RADIUS 6.0
14 SMALL_SPHERE 1.0
15 MIN_VOLUME 100
16 MAX_CAVITIES 1
17 VOL_INCR 0.0
18 GRIDSTEP 0.5
19 END_SECTION
20
21 ################################################################
22 # CAVITY DEFINITION: TWO SPHERES METHOD
23 ################################################################
24 #SECTION MAPPER
25 # SITE_MAPPER RbtSphereSiteMapper
26 ##HETATM 2815 O HOH 756 37.266 -20.992 -4.910 0.90 24.86 1CSE2940
27 # CENTER (7.185,8.250,22.649)
28 # RADIUS 15.0
29 # SMALL_SPHERE 1.5
30 # LARGE_SPHERE 6.0
31 # MAX_CAVITIES 1
32 #END_SECTION
33
34 #################################
35 #CAVITY RESTRAINT PENALTY
36 #################################
37 SECTION CAVITY
38 SCORING_FUNCTION RbtCavityGridSF
39 WEIGHT 1.0
40 END_SECTION
41
42 #################################
43 ## PHARMACOPHORIC RESTRAINTS
44 #################################
45 #SECTION PHARMA
46 # SCORING_FUNCTION RbtPharmaSF
47 # WEIGHT 1.0
48 # CONSTRAINTS_FILE pharma_cdk2.const
49 # OPTIONAL_FILE optional.const
50 # NOPT 3
51 # WRITE_ERRORS TRUE
52 #END_SECTION
53