2D EDNMR Simulation

[vgastel]

Dear colleagues,

Is there presently a way to simulate 2D EDNMR Spectra? For the 1D EDNMR spectra, I am pretending that I am calculating ENDOR spectra atm, by using saffron. But for the 2D EDNMR, I don't know how to proceed. Any pointers (or preferably a reference or an example script ) would be highly appreciated!

Thanks in advance
Maurice

[Stefan Stoll]

There is a 1D EDNMR simulation script available here - maybe it can be extended to cover the 2D as well.

[nwili]

With 2D you mean that you use 2 different ELDOR frequencies and 2 HTA pulses?

I don't think there is an EasySpin version for this available. It depends on how sophisticated you want to go. I once wrote a script to simulate the 2D version of the chirp-echo detected version of EDNMR, but that was some time ago and I did not really test it a lot.

If you are interested feel free to contact me.