Cation Locator

Hi,
This attached script emulates 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.

Please report any problems or suggestion to me.
All the best,
George