Re: Molecule location

Carsten Schinzer ( schinzer@icmcb.u-bordeaux.fr )
Sat, 9 May 1998 14:25:12 +0200

Hi all,

Armel wrote:
>is not interested in refining without constraints. Imagine
>having 30000 hkl and cells as large as 1000**3 Angstrom
>cube. This will never be discussed in the powder
>diffraction topic. This is why I suggested a distinct topic.

We should try to stay on the grounds with this whole discussion. In my
opinion, Armels suggestion is just too crazy and it is a simple question of
the way we educate our students to stay within the reasonable limits of
powder diffraction.

In fact, the introduction of constraints is the expression of our superior
view of reality compared to the limited view of the machine (the refining
computer). The only problem for us is to distinguish between constraints
that represent hard facts and those comprising desired results. That's
where the mystic comes in ...

Greetings from Bordeaux

Carsten

Carsten Schinzer ---------------------------------------

Institut de Chimie de la Matiere Condensee de Bordeaux
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