Hi Othman
>I am, however, interested in finding out whether inserting certain molecules in the voids >(without distorting the structure) is geometrically possible Use distance penalties/restraints such anti-bumping etc. and then minimize on the restraints/penalties by refining the molecular coordinates you want varied. alan From: [email protected] [mailto:[email protected]] On Behalf Of Othman Al Bahri Sent: Thursday, 11 June 2015 2:41 AM To: [email protected] 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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