[MMTK] inclusion of energy resolution in nMoldyn

Konrad Hinsen hinsen at cnrs-orleans.fr
Tue Nov 4 16:54:28 UTC 2008


On Nov 4, 2008, at 16:26, Jose Borreguero wrote:

> Dear nMoldyn developers,
> Does nMoldyn have a way to include the experimental energy  
> resolution R(w) into the computed structure factor Scomp(q,w)?
>                S(q,w)=Scomp(q,w) * R(w)  ("*" means convolution)
> The easiest thing is to multiply the intermediate scattering  
> structure factor, then Fourier transform:
>              F(q,t)=Fcomp(q,t) * Fourier[ R(w) ]  ("*" means  
> multiplication)
>              S(q,w)=Fourier[ F(q,t) ]
> Does nMoldyn include these calculations?

You can use the Gaussian window width to mimic experimental  
resolution, though this feature wasn't meant for that purpose and is  
not particularly convenient to use: you have to calculate the width  
in time first and then convert it to a percentage of the trajectory  
length.

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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