Knowledge Base

Article ID: 687 - Last Modified:

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

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
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