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Article ID: 317 - Last Modified:

In QSite versions before Suite 2009 (QSite 5.5), MM interactions from frozen atoms were not counted during optimization. Newer versions however count everything. Is there a way to control inclusion/exclusion of frozen MM interactions?

Starting with QSite 5.5 (Suite 2009), you can exclude the frozen atom interaction energies by adding the following to the gen section of the jobname.in file.

qsallerg=0

You can add this via the "QM options" field on the "QM Settings" tab in Maestro, or by editing the jobname.in file directly.

Keywords: Qsite, Frozen Atom Interaction, qsallerg

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