>I am, however, interested in finding out >whether inserting certain molecules >in the voids (without distorting the structure) >is geometrically possible.
You may use FOX: http://fox.vincefn.net/ There you can insert guest molecules into the structure cell, set up their flexibility (or use as rigid bodies), add AntiBump distances, and optimize the positions and orientations of the molecules to satisfy the best AntiBump “energy”. ******************************************************* Leonid A. Solovyov Institute of Chemistry and Chemical Technology 660036, Akademgorodok 50/24, Krasnoyarsk, Russia http://sites.google.com/site/solovyovleonid ******************************************************* ________________________________ From: Othman Al Bahri <o.alba...@student.unsw.edu.au> To: "rietveld_l@ill.fr" <rietveld_l@ill.fr> Sent: Wednesday, June 10, 2015 11:40 PM Subject: Unit cell accessible volume Dear all, I am trying to calculate the void volume in a unit cell. I can estimate the overall void volume manually by subtracting the occupied space volume from the total unit cell volume using VESTA. I am, however, interested in finding out whether inserting certain molecules in the voids (without distorting the structure) is geometrically possible. Is there a way to do this given the complexity of some structures/superstructures and the large number of ways a molecule can intercalate into a structure ? Kind Regards, Othman Al Bahri UNSW - Sydney
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