[MMTK] nMoldyn and ft_window

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Dec 19 16:00:47 UTC 2008

On 02.12.2008, at 10:09, Ramon Crehuet wrote:

> Looking through the code, however, I have noticed that the time  
> scale of
> interest used to evaluate this percentage corresponds to the standard
> deviation of the time-gaussian function (and not the width of the
> gaussian function).

For me, the width and the standard deviation are the same for a  
Gaussian. Any other measure of width is usually described explicitly  
(e.g. "half width at half maximum").

> Therefore, I deduce that when it comes to convert
> the energy resolution gaussian function of an experiment, what must be
> done is to calculate the standard deviation of this energy gaussian
> function (from the "full width at half maximum" value) and  
> converting it
> to the corresponding time scale (inverse of the angular frequency 1/ 
> w).


> In my opinion, the manual should give further details regarding this
> confusing point taking into account the importance of the  
> convolution in
> the correct time scale in order to compare with experimental results.

I agree, and I will forward this comment to the current development  

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

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