[Dock-fans] Dock6 error -- Could not complete growth.

[Prism Sciences]

Hello,
   I do not understand the error I am getting from Dock.

The error is listed in the .out files from executing dock6

$ dock6 -i input.in -o output.out

$ cat output.out

<snip>
  Elapsed time:  243 seconds

  ERROR:  Could not complete growth.
          Confirm that the grid box is large enough to contain the  
ligand,
          and try increasing max_orientations.

1 Molecules Processed
</snip>

I have been running a batch process that defines different 30x30x30  
angstrom boxes around areas of interest on a protein.  Then attempts  
to dock a specific ligand in that area.
The results have been promising for several runs, but for a few  
regions dock fails with the above error.

I have increased max_orientations from 1000 (works for the other  
areas) to 2000, then 4000 with no luck.  But I know the grid box is  
large enough to contain the ligand.

The only difference in the input from a "good" run to the error runs  
is the location of the box (a .pdb file), (which affects the .nrg  
and .bmp files, obviously)
The other issue is that the protein is largely tubular in form, the  
"good" runs are along the waist, and the bad are at the ends.  Perhaps  
the end is just too "rough" to converge to dock solution.

I can continue to increase the max_orientations but I'm not sure why  
this is happening, so I'm not sure I'm walking down the right path.

Any suggestions?

Cheers,
--Jim Parker