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Re: [sdpd] The (small) budget makes the law
Armel wrote:
> Lachlan wrote :
> >If it takes 5 minutes for a user to graphically set up a
> >PowderSolve run on a trial cell - and a few hours(?) of
> >muddling around in ESPOIR getting the fragments in the right
> >format - maybe finding out a few days later that things were
> >not set up correctly? Not a proof - just an opinion.
>
> Seems that your working method is especially bad with
> ESPOIR. It will not take more than 5 minutes to extract
> one of the 200000 molecules from http://www.webmolecules.com/
> and to insert it in ESPOIR by a copy-paste. Then, verifying that
> the model makes sense can be done by selecting a small number
> of Monte Carlo events (500 for instance), and looking at the proposed
> structure in 2 mouse clicks with the RASMOL software delivered
> in the package. The whole job will take 10mn, not a few days (???).
> Just the program author opinion.
Is there a web tutorial showing this done in 10 minutes?
Potentially with some images substituting for those 1000 words?
Based on Rietica Rietveld being used for the Birkbeck powder course
(and myself answering some queries on it) - it is quite amazing
how people can get trapped and stumble on the setup.
What might seem obvious to a regular user can be initially
confusing for a beginner trying to find out how the author
intended the software to be used.
I must admit when casually trying organics with EXPOIR - I
tend to muddle around quite a bit - definitely in the > 1 hour
range - so would also be keen to learn of this 10
minute method. I think it is setup time in software that
mainly deters people from trying new program out.
Lachlan.
--
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: l.cranswick...@dl.ac.uk Ext: 3703 Room C14
http://www.ccp14.ac.uk
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