[rDock-list-def] Error with the two sphere method

[Noelly M. <mad...@ho...>]

Dear All,

I am actually learning to use rDOCK. And I have a problem with the generation of the docking site.

Because I don't have any reference ligand, I would like to use the two sphere method to define the region (cavity definition).
To prepare my system definition file, I took the example you gave in a tutorial. I replaced the parameter "REF_MOL" by "CENTER" and the parameter "LARGE_SPHERE" was added.

Here you have my prm file:

RBT_PARAMETER_FILE_V1.00
TITLE TEST

RECEPTOR_FILE test.mol2
RECEPTOR_FLEX 3.0

##################################################################
### CAVITY DEFINITION: TWO SPHERE METHOD
##################################################################
SECTION MAPPER
    SITE_MAPPER RbtLigandSiteMapper
    CENTER (11.2290,32.3770,28.9710)
    RADIUS 10.0
    SMALL_SPHERE 1.5
    LARGE_SPHERE 4.0
    MAX_CAVITIES 99
    VOL_INCR 0.0
    GRIDSTEP 0.5
    MIN_VOLUME 100
END_SECTION

#################################
#CAVITY RESTRAINT PENALTY
#################################
SECTION CAVITY
    SCORING_FUNCTION RbtCavityGridSF
    WEIGHT 1.0
END_SECTION


When I use the command line:  rbcavity -was -d -r test.prm 

this error appears:

Command line arguments:
-r cd80.prm
-was
-d
RBT_BAD_ARGUMENT at ../src/lib/RbtParamHandler.cxx, line 66
Undefined parameter CENTER


Is there a mistake on the prm file?

Thank you for your help.

Best regards,
Noelly