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Article ID: 198 - Last Modified:

I tried to calculate ESP charges in QSite but the atomic charges did not change. What should I do?

You have to add "icfit=1" to the "QM Options" text box in the QM Settings tab or to the gen section in the input file. From Suite 2010 on, you can calculate ESP charges by selecting an option in the Properties tab

Keywords: ESP, QSite, charges, Maestro

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