Knowledge Base

Article ID: 1407 - Last Modified: April 19, 2011

How do I include a metal ion in a QSite calculation?

First prepare the protein with the Protein Preparation Wizard. For older releases, you should use the Treat Metals option. (If you do not treat the metal, you must delete any bonds to the metal and use the Atom Properties tab of the Build panel to enter the correct formal charge and PDB atom name.) Then add the ion to the QM region, and verify that the charge and multiplicity values listed in the QM Settings tab are valid for the entire defined QM region.

For more information on protein preparation, see the Protein Preparation Guide.

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles