[MMTK] question on nMoldyn

Ramon Crehuet rcrehuet at gmail.com
Mon Nov 24 16:02:20 UTC 2008


Dear MMTK users,

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.

Thanks in advance,
Ramon



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