[Dock-fans] (no subject)

[Scott Brozell]

Hi,

On Thu, 23 Aug 2007, michael massiah wrote:

> 	We are trying to use Dock6 to perform flexible docking but have been
> running into problem.  We get the following error.
>
> Molecule: 19mer-1.pdb
>
>   Elapsed time:  11 seconds
>
>   ERROR:  Could not complete growth.
>           Confirm grid box is large enough to contain
>           ligand and try increasing max_orients.
>
> We think the problem is with the sph file.  we have an old sph file
> that works but any newly generated sph file does not.  the difference
> in spheres between the old sph and new sph files are very very subtle
> in terms of their xyz coordinates and they cover the same area, when
> we superimposed the spheres.  but no matter what we do, we can get
> newer sph files to work.  Any suggestion.

What are some other details of the old and new sphere files :
commands to create them;
apparently, the molecular surface file is the same;
apparently, the sphere selection is the same;
file sizes.

Are you using a bump grid ?

Scott