[Dock-fans] Rescreening

Scott Brozell sbrozell at rci.rutgers.edu
Sun May 31 20:51:55 PDT 2009


Hi,

On Thu, May 28, 2009 at 05:22:03PM -0400, Rahul Banerjee wrote:
>  
> I have done two successive Dock runs using same parameters in the input file. For the second run I have used the output ranked file of the first run as input. I was surprised to see some compounds were not docked in the second case. There were error message like:
>  
> Molecule: XXX
>  Elapsed time:  1 seconds
>  ERROR:  Could not complete growth.
>          Confirm that the grid box is large enough to contain the ligand,
>          and try increasing max_orientations.
>  
> Can someone please tell me, what could be the reason? Is there any way I can overcome this problem?

Interesting.  Can you send the input files for further investigation.

thanks,
Scott



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