Search found 263 matches

by thanasis
Thu Feb 20, 2025 2:52 pm
Forum: General forum
Topic: No echos from isotropic system in saffron
Replies: 5
Views: 16996

Re: No echos from isotropic system in saffron

Thanks Nino.

That was my first thought. But then, each of the g-values of the distribution would still be isotropic and monodisperse. Calculating each of these separately, would bring us back to the same problem, wouldn't it?

by thanasis
Tue Feb 18, 2025 9:59 am
Forum: General forum
Topic: No echos from isotropic system in saffron
Replies: 5
Views: 16996

Re: No echos from isotropic system in saffron

Thank you Nino, You are probably right. I have now tried g.Strain to no effect. So I suppose, to get some inhomogeneous broadening, we need to introduce a slight anisotropy, through g, through A, or some other term. I wonder, however, after what point that becomes too fictitious, especially when our...
by thanasis
Thu Feb 13, 2025 1:10 am
Forum: General forum
Topic: Temperature Dependent Simulations using garlic
Replies: 7
Views: 21575

Re: Temperature Dependent Simulations using garlic

Currently, garlic is limited to single S = 1/2 systems. There is a support request for diradical systems (https://github.com/StollLab/EasySpin/issues/264).

by thanasis
Mon Jan 27, 2025 3:15 am
Forum: General forum
Topic: No echos from isotropic system in saffron
Replies: 5
Views: 16996

No echos from isotropic system in saffron

Hello, I am trying to get a handle on the basics of saffron . I took the 2p-echo example and tried to simplify it by removing the 14N nucleus and setting the g-tensor to a fully isotropic value (in particular 2.006). What happens then is that the simulation seems to give an pattern that corresponds ...
by thanasis
Tue Jan 14, 2025 5:26 am
Forum: General forum
Topic: MS values in levelsplot
Replies: 9
Views: 56701

Re: MS values in levelsplot

OK, done. Hopefully correctly!

by thanasis
Wed Dec 18, 2024 10:41 am
Forum: General forum
Topic: Two component fitting
Replies: 1
Views: 4781

Re: Two component fitting

As a general rule, I do this by an external function but, specifically for chili, I see the Opt.separate = 'components' option is vailable (see documentation).

by thanasis
Sun Dec 15, 2024 11:35 pm
Forum: General forum
Topic: Levelsplot intensity calculation for parallel-mode spectra
Replies: 3
Views: 18377

Re: Levelsplot intensity calculation for parallel-mode spectra

The orientations on the plots refer to the molecule's orientations with respect to B0. The 'parallel-mode' refers to the orientation of the B1 polarization to B0.

Actually, the half-field transition is enhanced in tilted molecular orientations.

by thanasis
Thu Dec 12, 2024 7:49 am
Forum: General forum
Topic: Levelsplot intensity calculation for parallel-mode spectra
Replies: 3
Views: 18377

Levelsplot intensity calculation for parallel-mode spectra

I am comparing the results of levelsplot for parallel/perpendicular MW modes. While the powder spectra from pepper correctly show the higher intensity of the half-field absorption, the vertical bars in the Zeeman plots do not reflect this. From the documentation, I see that resfields and pepper pull...
by thanasis
Sun Nov 24, 2024 2:47 am
Forum: General forum
Topic: Improving simulation speed for 1/2 spin system coupled to two nuclei
Replies: 3
Views: 6948

Re: Improving simulation speed for 1/2 spin system coupled to two nuclei

Your system's Hilbert dimension is 64. This is not immense, but it does start to be significant. Moreover, you are using the isotopic mixture of each of the nuclei, which means that several isotopologues will be calculated (8 if I am not mistaken). This will further multiply the calculation time. Yo...
by thanasis
Sun Nov 24, 2024 2:39 am
Forum: General forum
Topic: Ripples in Simulation
Replies: 2
Views: 16790

Re: Ripples in Simulation

What happens if you entirely remove Exp.ModAmp = 1 from the experimental parameters?