[Dock-fans] sphere_selector problem

Terry Lang terry at cgl.ucsf.edu
Mon Jul 25 21:40:17 PDT 2005


Dear Oshik,

          Make sure that you have the files names in the correct order:

Usage:  sphere_selector <sphere_file.sph> <ligand.mol2> <distance>

If you have the order wrong, the program will run for an extremely long 
time but not produce output.  In answer to your questions, I am not sure 
where you got "set_of_atoms.mol2," but the mol2 file can be anything.  
The demo recommends using a crystal ligand, but it can be just about 
anything molecule (or amino acid) that indicates where the active site 
would be as long as it is in the right format.

Sincerely,
Terry


oshikseg at post.tau.ac.il wrote:

>hi dock-fans!
>I have problems with the program "sphere_selector " .Its running for a very long
>time, i suspect something is wrong.
>what is the file "set_of_atoms.mol2" that the program need? Is it the ligand
>coordinates in mol2 file?
>
>thank you in advance
>oshik segev
>
>
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-- 
P. Therese Lang
Kuntz and James Labs
UCSF--Chemistry and Chemical Biology
Phone: (415)476-3986

 





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