[MMTK] nMoldyn Q-resolution

Konrad Hinsen hinsen at cnrs-orleans.fr
Tue Nov 4 16:51:41 UTC 2008


On Nov 4, 2008, at 16:55, Jose Borreguero wrote:

> Why the need of a Q-shell when averaging over over different Q- 
> directions ? I am doing incoherent scattering calculations and as  
> far as I understand, there is no need to define a reciprocal  
> lattice. Is this right?

For incoherent scattering, there is indeed no reciprocal lattice and  
you can define your Q shells as fine as you want. However, you might  
want to calculate coherent and incoherent scattering using exactly  
the same conditions, and then you would want to set the Q shell width.

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
Web: http://dirac.cnrs-orleans.fr/~hinsen/
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