[Jmol-developers] Development of interface for Crystal

[P.Canepa <pc...@ke...>]

Dear Bob,
have you got my e-mail  along with some example of crystal outputs?

I saw Jmol can deal with the optimization of Gaussian structure! Which class is doing it, I would like to implement it for CRYSTAL. 
Once Jmol will read optimization file generated with crystal as Gaussian can do. I will send you my work.

However, I worked  out a way to fix the non periodicity of slab or polymer, this way Jmol can correctly plot them. In case of slab (or polymer) where the periodicity is reduced, can I limit the symmetry just along a and b (or just a) keeping fix c (c or b)?  This way the user could generate the periodicity avoiding nonsense overlaps between atoms.   

Thanks, Piero

-- 
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom

e-mail: pc...@ke...
mobile: +44 (0) 7772-9756456
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