Mapping occupied space in xtal structs.
xraylen at psipsy.uct.ac.za
Tue Aug 4 05:55:58 EST 1992
Does anyone know of (IBM PC) software, either commercial or public domain,
that will map occupied space in a unit cell?
Given crystallographic coordinates and symmetry information, the program
should generate grids in "slices" along a specified direction, showing
occupied and unoccupied space as calculated using van der Waals radii.
We currently use OPEC (Organic Packing Energy Calculations, by Gavezzotti)
running on our VAX to do this. However, we would like to know if any
similar software exists.
Typically, we would like to map the shapes of intermolecular cavities of
host lattices in clathrates.
Thanks in advance
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