Two-component EDNMR simulations

[yurilee]

Hello,

I am trying to simulate an EDNMR spectrum from a heterobimetallic protein sample in D2O. Since the sample was prepared in 30% glycerol, I assumed that there is 22% (1H/2H) of exchangeable protons available from glycerol. When I put two spin systems (for exchangeable and not exchangeable protons with different weights) in the EDNMR script, I got these error messages:

Error using orisel
Spin system must be a structure.

Error in EDNMR (line 40)
oriselWeight = orisel(Sys,Exp,Opt);

Error in YL230703_multifield_Q_EDNMR_Y175FoxD2O_2Hsim (line 142)
[x1LF,y1LF] = EDNMR({Sys1,Sys2},Exp,Opt);

Could anyone give me some advice on how to resolve this issue? Thank you!

[Stefan Stoll]

It looks like the script (unlike most Easyspin functions) does not support the simultaneous simulation of two systems. Run the script with each system separately, and add the results.