[Dock-fans] Rescreening

Rahul Banerjee rahul.banerjee at chemistry.msu.edu
Thu May 28 14:22:03 PDT 2009


Hi,
 
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?
 
With best regards,
Rahul


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