[Dock-fans] Atom valence violated error while running grid calculation

David.Maxwell at di.mdacc.tmc.edu David.Maxwell at di.mdacc.tmc.edu
Wed Aug 3 12:17:15 PDT 2005

Hi dock-fans,

I am having some difficulty with a kinase structure that contains two Mg 
ions near to a an Asp group.  It is giving me the following error:

Reading in coordinates of receptor.
WARNING assign_vdw_labels: Atom valence violated for 1O6L **** ASP293 148 
OD2 1222.
Error reading in receptor.
Performing DOCK run

Without removing the Mg's entirely, what other suggestions would you have 
to address this error?

Thank you for your help

David Maxwell, Ph.D.
Senior Research Scientist
Dept. of Experimental Diagnostic Imaging
University of Texas M.D. Anderson Cancer Center
8012 El Rio St.
Houston, TX 77054
Phone: (713)-563-9963     Fax: (713)-563-0084
david.maxwell at di.mdacc.tmc.edu

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