Mercurial > repos > marpiech > norwich_tools_docking

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

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload
author marpiech
date Mon, 29 Aug 2016 08:10:31 -0400
parents
children
comparison
equal deleted inserted replaced
1:4bc2bd0a402c 2:bd50f811878f
1 RBT_PARAMETER_FILE_V1.00
2 TITLE 1nem_APT
3
4 RECEPTOR_FILE 1nem_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 1nem_lig.sd
13 RADIUS 4.0
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 RESTRAINT PENALTY
23 #################################
24 SECTION CAVITY
25 SCORING_FUNCTION RbtCavityGridSF
26 WEIGHT 1.0
27 END_SECTION
28