[MMTK] question on nMoldyn

Konrad Hinsen hinsen at cnrs-orleans.fr
Thu Dec 18 10:37:20 UTC 2008


On 24.11.2008, at 17:02, Ramon Crehuet wrote:

> I am running nMoldyn calculations to obtain the Dynamic Structure  
> factor
> S(q,w) from a MD simulation. I have read in the user's guide that such
> S(q,w) must be corrected with Schofield's semiclassical correction in
> order to fulfil the relation of detailed balance. I wonder if nMoldyn
> includes this correction automatically when calculating the convoluted
> S(q,w) or if it lets to include it in some way.

As far as I know, no correction is applied automatically, but I am  
not an expert on neutron scattering.

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
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