Re: [Jmol-users] computing volume and surface area of isosurfaces

[Christian B. <bae...@ma...>]

Hi Bob,

>
> isosurface VOLUME
>
> reports the volume of the isosurface and stores this number in the  
> isosurfaceVolume variable.
>

Great!

>
> Don't expect meaningful results with unclosed isosurfaces....
>

I these cases, could you not use the unit cell faces to "close" the  
isosurfaces?  This would give the volume per unit cell, which may be  
interesting for zeolites.

Christian




Dr. Christian Baerlocher
Lab. of Crystallography
ETH Zürich
Wolfgang-Pauli-Strasse 10
CH-8093 Zürich

Email: bae...@ma...