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Article ID: 687 - Last Modified: May 3, 2011

If I do not select 'Use input partial charges' for my ligand does Glide automatically assign them before docking?

Yes. By default, most of our applications (Glide, Impact, MacroModel, Prime, etc) do runtime force field parameterization. So atom typing and parameter assignment (including partial charges) are performed automatically based on the elements, formal charges, connectivities, and functional groups of the input structure. The partial charges in the Glide output poses will be those assigned by the force field during the job.

If you have obtained high-quality partial charges elsewhere (e.g., from QM), you can choose to use those instead of the OPLS-assigned charges, if desired, by selecting 'Use input partial charges'.

Keywords: partial charges, parameter assignment, automatic assignment, atom typing

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