Re: [Jmol-users] Orbital Rendering

[Rzepa, H. <h....@im...>]

>Hi all,
>
>I can't remember this link being posted to this list, but it's worth checking 
>out!
>
>  http://chemie.skku.ac.kr/~wkpark/demos/demo/sample.html
>
>Thanx Park!


Am I correct in inferring this originates from 

http://archive.ncsa.uiuc.edu/Edu/ChemViz/documentation/waltzdocs.html  ?

and a program called Waltz (part of  ChemViz),  which prepares orbitals in
HDF format, when in turn are then converted to pmesh via isoviz.

From what I could infer, ChemViz is for registered people only, ie 
it might not be opensource

Other observations:

a) ChemViz appears not to have been "touched" since 1998, so it might
not be under active development?

b) the two pmesh files in the demo above totalled about  350K in size, although
this reduced by about 10-fold upon compression.   Can/does Jmol support
gzip compression in a  pmesh file? One would have to have a strategy for
coping with larger molecules, and files which might reach  4-10 Mbytes. 

c) As part of a program to  "embed" orbitals in glass (to put them  into
a display case) we ordered a program called Polytrans from
http://www.okino.com/.  This (commercial) program supports
existing  orbital formats, ie  Quickdraw 3D, also known as  3dmf,
very well,  but not apparently  HDF,  or come to that pmesh.  So
the issue of how to interface QM programs (Gaussian, MOPAC etc)
with eg  pmesh still needs thinking about.
-- 

Henry Rzepa. 
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rz...@ma... (iChat)
 http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7  2AZ, UK. 

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