an Al Bahri
Cc : rietveld_l@ill.fr; rietveld_l-requ...@ill.fr; jordi.r...@icmab.es
Objet : Re: Unit cell accessible volume
dear Othman,
you might try a program called "buits" which allows, if I remember well, to
define the radius of a "probe" used to fill up empty space with an
dear Othman,
you might try a program called "buits" which allows, if I remember well,
to define the radius of a "probe" used to fill up empty space with an
irregular surface.
The reference is
Jordi Rius. J Appl Cryst (1991) 24, 187-189.
We used this program to determine void volumes in ioni
>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 ri
Hi,
Platon provides a reliable estimate of volumes of voids. However, it does
not, in fact it can't, tell you more about their shapes. But what is known
are approximate volumes taken in structures by typical molecules, mostly
by solvents. Of course, some flexible molecules could happen to be a
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 molecul
