[MMTK] inclusion of energy resolution in nMoldyn

Jose Borreguero borreguero at gmail.com
Tue Nov 4 15:26:24 UTC 2008

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
             *S(q,w)=Fourier[ F(q,t) ]*
Does nMoldyn include these calculations?
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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