ADL: Non-integral charges

yingting liu yingting_liu at yahoo.com
Mon Jan 23 09:16:00 PST 2006


Dear Sir/Madam,

I am trying to dock atp to a protein kinase. I used
the non-hydrogen pdb file of ATP and added all of the
hydrogens by ADT. However, each time, when I tried to
load the fixed pdb file as a ligand, ADT warned me
that the total charge error is 0.499. Could you please
tell me how I can fix this problem? Will the 
non-integral charges effect my docking results
significantly?

Thank you very much!

Tina Liu 



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