Cation Locator

Author: George Fitzgerald

Description

This script emulates the C2.Cation Locator, inserting extra-framework cations into a zeolite. It assigns cvff_aug charges, then determines the minimum energy locations to insert the cations.

If you have a solvent accessible surface, it will explore only points that are not occupied by the solvent.

Modules: Materials Visualizer, Forcite

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