Option to calculate DEER traces?

[lukas-stelzl]

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 ;)

[orbeckst]

Or, alternatively use your BioEN package? ;-)