Mercurial > repos > marpiech > norwich_tools_docking

view 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
line wrap: on
line source

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