[Dock-fans] Rescreening

Carlos P Sosa cpsosa at msi.umn.edu
Mon Jun 8 08:44:54 PDT 2009


Scott,

I would also be interested in learning about the outcome of your
investigation.  We also have some ligands with this behavior.

Thanks,

> 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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Carlos P Sosa, Ph.D.
Minnesota Supercomputing Institute
for Advanced Computational Research
University of Minnesota
Walter Library 509
117 Pleasant Street
Minneapolis, MN 55455




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