Knowledge Base

Article ID: 550 - Last Modified:

I seem to be getting wrong charges for carbon atoms (charge 0) when I have unusual multiple ring systems. Is there a way around this problem?

Most Schrödinger programs do parameter assignment at runtime: the partial charges in the input structure file are not used. However, some programs do allow you to override this behavior (e.g., Glide's "Use input partial charges" option). You can manually set the charges in the Atom Properties tab of the Build panel, or you can calculate partial charges with Jaguar or the semiempirical NDDO module, and use these in Glide.

Keywords: charges, C atoms, assign , input partial charges option

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