[MMTK] inclusion of energy resolution in nMoldyn

Jose Borreguero borreguero at gmail.com
Tue Nov 4 18:19:09 UTC 2008


Are you referring to the option "Window width for FFT" ?

On Tue, Nov 4, 2008 at 12:54 PM, Konrad Hinsen <hinsen at cnrs-orleans.fr>wrote:

> 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.
> --
> ---------------------------------------------------------------------
> 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/<http://dirac.cnrs-orleans.fr/%7Ehinsen/>
> ---------------------------------------------------------------------
>
>
>
>


-- 
Jose M. Borreguero
Postdoctoral Associate
Oak Ridge National Laboratory
P.O. Box 2008, M.S. 6164
Oak Ridge, TN 37831
phone: 865-241-3071 fax: 865-576-5491
Email: borreguerojm at ornl.gov
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