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

["L. Cranswick" <L.M.D.Cranswick...@dl.ac.uk>]

> Anyway, there is no proof somewhere that ESPOIR is
> more inefficient than PowderSolve...;-)

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.

> Time for a second SDPD Round Robin exclusively
> on molecule location ? Any organizer welcome.

Perhaps a suggestion would be:

 i)  solving only (cell and spacegroup provided) - compound one

 ii) indexing, spacegroup and solving  - compound two

Though I think it should be mandatory that the sample
should also be solved by micro-crystal synchrotron 
techniques prior to any powder data being distributed
so that a proper benchmark result is present.

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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