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cavity.prm
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RBT_PARAMETER_FILE_V1.00
TITLE 1g9v_ASTEX
RECEPTOR_FILE receptor.mol2
RECEPTOR_FLEX 3.0
##################################################################
### CAVITY DEFINITION: REFERENCE LIGAND METHOD
##################################################################
SECTION MAPPER
SITE_MAPPER RbtLigandSiteMapper
REF_MOL crystal_ligand.sd
RADIUS 6.0
SMALL_SPHERE 1.0
MIN_VOLUME 100
MAX_CAVITIES 1
VOL_INCR 0.0
GRIDSTEP 0.5
END_SECTION
################################################################
# CAVITY DEFINITION: TWO SPHERES METHOD
################################################################
#SECTION MAPPER
# SITE_MAPPER RbtSphereSiteMapper
##HETATM 2815 O HOH 756 37.266 -20.992 -4.910 0.90 24.86 1CSE2940
# CENTER (7.185,8.250,22.649)
# RADIUS 15.0
# SMALL_SPHERE 1.5
# LARGE_SPHERE 6.0
# MAX_CAVITIES 1
#END_SECTION
#################################
#CAVITY RESTRAINT PENALTY
#################################
SECTION CAVITY
SCORING_FUNCTION RbtCavityGridSF
WEIGHT 1.0
END_SECTION
#################################
## PHARMACOPHORIC RESTRAINTS
#################################
#SECTION PHARMA
# SCORING_FUNCTION RbtPharmaSF
# WEIGHT 1.0
# CONSTRAINTS_FILE pharma_cdk2.const
# OPTIONAL_FILE optional.const
# NOPT 3
# WRITE_ERRORS TRUE
#END_SECTION