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It would be nice if RotamerConvolveMD helped users to calculate DEER time traces from the spin label positions to directly compare to the experimental signal.
It would be nice if RotamerConvolveMD helped users to calculate DEER time traces from the spin label positions to directly compare to the experimental signal.
http://www.pnas.org/content/pnas/108/23/9437.full.pdf The third equation in the Materials and Methods of Boura et al. shows how one would caclulate the DEER time traces.
I just opened the issue so that we don't forget about this potentially very useful enhancement. No rush implied ;)
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