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Article ID: 994 - Last Modified: May 31, 2011

How do I generate a list of sequential pKa values?

In the Epik panel, select "Sequential pKa values", make any other settings, and run the job. The pKa values are returned as pairs of properties that are listed as "calc pKa n" (the value) and "calc pKa atom n" (the atom that has this pKa value).

From the command line, you can generate sequential pKa values with the following command:

$SCHRODINGER/epik -scan -imae my_ligands.mae -omae my_ligands-out.mae

Keywords: pKa, acidity constant, Epik, Maestro

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