Subject: Two visualisation questions

From: "Jeremy R. Greenwood" <[email-masked]>
Date: Fri, 6 Dec 2002 17:49:15 +0100

Dear CClist,

Two questions regarding visualisation of data, before I immerse 
myself in rendering or maths toolkits unnecessarily:

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1) 
I have data sets of molecular fields of the form (Xn,Yn,Xn,Pn)
(property calculated by QM at various descrete cartesian co-ordinates)
that I'd like to visualise, preferably in 3D/stereo with at the
very least colour coding of points. 3D interpolation and isocontour 
surfaces would be a bonus. I have tools (Golpe, InsightII) 
for handling formatted chemical data so long as it is grid-based. 
Problem is that I'd rather not work on a rectangular grid --
the points are expensive to calculate, and not many small
molecules have a cubic skeleton. 

So I'd like a general solution for arbitrary points P(X,Y,Z), in any order.
It need not necessarily be chemistry-related to software; 
could be sourced from any discipline that needs this sort of 
3D(4D) visualisation, though being able to visualise a molecule 
simultaneously would be nice. 
n (number of points) is only going to be in the 100s-1000s.

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2) (much easier)
Can someone recommend me a favourite tool for converting QM spectral
intensity data (IR,VCD,UV,nmr,etc.) from e.g. Gaussian (+ reformatting if
necessary) into something that looks convincingly like a spectrum 
to a spectroscopist, using e.g. Lorentzian curves?

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Platform preference: IRIX would be ideal for the 3D, and a windows.exe 
solution for either would be last resort only.

Thanks in advance,

Jeremy
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Jeremy Greenwood                                  [email-masked]
Department of Medicinal Chemistry                      bh +45 35306117
Royal Danish School of Pharmacy                        fx +45 35306040
Universitetsparken 2, DK-2100 Copenhagen, Denmark      ah +45 32598030
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