ADL: Ions in pdb

robbert-jan gielen rj_computerfreak at hotmail.com
Sat Jan 24 13:56:36 PST 2015


Dear Autodock community,

Currently I consider using Vina in a docking experiment. However, several pdb files contain metal-ions. As far als I know, Autodock Vina is capable of assigning charges to several ions but not all (cobalt for example). 

How does Vina treat such ions? And would it be possible to add parameters to the source code in the same way as one could add charges to parameter files in Autodock 4?

Kind regards, RJ
 		 	   		  


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