Dear Amber users,
I would like to calculate some NMR observables from MD simulations using
the iRED formalism.
Since my system is a RNA molecule I wonder if even in this case, I could
calculate the corresponding e.g., order parameters for C-H bond vectors
(more typical in nucleic acids), although in the manual the iRED matrix
calculation is only related to N-H's in proteins. And if this can be done,
which are the values that "tstep" and "tcorr" should have for the
calculation of the corresponding correlation functions?
Best wishes,
Ignacio
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Received on Sat Mar 15 2014 - 04:00:02 PDT
