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