Article ID: 550 - Last Modified: May 12, 2011
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
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