[Dock-fans] generatin Sphere failure

[Francesco Pietra]

I carried out successfully all DOCK6.1 tutorials. In contrast, when I tried to
apply the defaults of the tutorials to a large protein (an ion channel teepee),
I met failure at the Generating Spheres stage.

Command "sphgen" generated an empty teepee_noH.sph  file (the requested file in
INSPH), alongside temp1.ms temp2.sph temp3.atc files. The error is illustrated
in OUTSPH:

density type = X
 reading  teepee_noH.ms                                                        
         type   R
 # of atoms =   3412   # of surf pts =  *****
 finding spheres for   teepee_noH.ms                                           
                   
 dotlim =     0.000
 radmax =    4.000
 Minimum radius of acceptable spheres?
  1.39999998
 output to  teepee_noH.sph                                                     
        
 error reading temp2.sph
    0   89  1.4954  100457    0.011160   25.497364   11.149721  -10.546585


There are no "# of surf pts" and "temp2.sph" could not be read. Was that due to
a too large protein or to unsuited defaults of the tutorial? Also, are the
temp.* files intermediate files during the computation? (they were not present
at completed tutorial). I can't imagine if this is sufficient information for a
rough diagnosis. It is the first time I move outside the tutorials with DOCK.

Thanks

francesco pietra



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