[MMTK] Question about neutron scattering in nMoldyn

Ramon Crehuet rcrehuet at gmail.com
Thu Oct 16 16:48:43 UTC 2008


Hello nMoldyn users,
Please excuse me for posting this in the MMTK list, but I thought some
MMTK users are also nmoldyn experts (especially Konrad!).
I am trying to evaluate the Elastic Incoherent Structure Factor of a MD
trajectory in the low q-range. Apart from the q values, you have to
specify the "Q shell width". In the manual is is said that it fixes the
q-resolution, but I do not understand the meaning. Is this parameter
related to the energy resolution of the neutron spectrometer? If so,
which is this relationship?

Thanks in advance,

Ramon
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