[MMTK] Question about neutron scattering in nMoldyn

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Oct 17 14:27:01 UTC 2008


On Oct 17, 2008, at 16:04, Jose Borreguero wrote:

> I take this thread to ask a question I have on the orientational q- 
> average. Why does nMoldyn use a numerical q-average instead of the  
> analytical one? I mean:
>     \integral_{\Omega_q} d\Omega_q exp^{i\vec[q]\vec[r]} = sin(\norm 
> [q] \norm[r]) / (\norm[q] \norm[r]),
>     where d\Omega_q is the element of q-solid-angle.

This will be available as an option in the next version of nMOLDYN.

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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