Re: [sdpd] The (small) budget makes the law

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

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.

About PowderSolve, I can't speak - too expensive for me...

Best,

Armel le Bail
http://www.cristal.org/sdpd/espoir/


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