ELDOR-detected NMR simulation routine

Programs, scripts and GUIs shared by EasySpin users

ELDOR-detected NMR simulation routine

Postby anton.savitsky » Thu Apr 20, 2017 8:27 am

Three files are uploaded in the file exchange part of the forum:
1) EDNMR.m – this is the simulation program analogous to the salt easyspin program. It can support S=1/2 spin systems with more than 1 nucleus. Its input entries (Sys, Exp, Opt) are essentially the same as salt.
2) test_script_EDNMR_14N.m – this script includes a set of input parameters used to calculate a typical 14N-EDNMR spectrum measured for a nitroxide radical.
3) test_script_EDNMR_14N_2H.m – this script is the same as above but includes a input parameters for a second nucleus (2H) which allows the set of combination peaks for this system to be calculated.
Attachments
EDNMR_simulation.zip
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Re: ELDOR-detected NMR simulation routine

Postby AlexTaguchi » Tue Oct 24, 2017 5:55 am

Hello,

First, thank you very much for putting your EDNMR scripts together for public use, as I am very interested to run some EDNMR simulations. However, what should one do if simulations for systems with spin greater than 1/2 are required? For example, how were the Class 1 and Class 2 Mn EDNMR simulations (S = 3) performed in the 2014 Science paper by Cox et al.?

Sincerely,
Alex
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