Search found 243 matches
- Sat May 25, 2024 10:30 am
- Forum: General forum
- Topic: Specifying nuclei in Easyspin for a biradical
- Replies: 1
- Views: 32
Re: Specifying nuclei in Easyspin for a biradical
For one nuclear spin per electron spin, the general format, including superhyperfines would be: Sys.A = [A11 A12; A21 A22] To exclude the superhyperfines, thus only each nuclear spin with its own electron: Sys.A = [A11 0; 0 A22] Note that Aij can be scalars (isotropic hf), 1x2 vectors (axial hf), 1x...
- Tue Apr 23, 2024 1:42 am
- Forum: General forum
- Topic: Easyspin compile required for esfit version 6.0.0
- Replies: 7
- Views: 1326
Re: Easyspin compile required for esfit version 6.0.0
In both machines, mex -setup
identified gcc
as compiler, though I don't know why I had to manually install the extra library on the second machine.
But in both cases the errors disappeared once the compilation was successfully done.
- Thu Apr 18, 2024 7:22 am
- Forum: General forum
- Topic: Effect of Hstrain in coupled system
- Replies: 1
- Views: 648
Re: Effect of Hstrain in coupled system
That's a nice observation. If you turn the triangle to the third direction (i.e. Exp.SampleFrame = [0 pi/2 pi/2] ), you will see that the effect is reversed: Hstrain_x has no effect and only Hstrain_y counts. I don't have a complete explanation in mind, but it might help to note that: In Exp.SampleF...
- Wed Apr 17, 2024 4:06 pm
- Forum: General forum
- Topic: Easyspin compile required for esfit version 6.0.0
- Replies: 7
- Views: 1326
Re: Easyspin compile required for esfit version 6.0.0
And the solution this time was:
Code: Select all
sudo apt install g++-multilib
- Wed Apr 17, 2024 12:54 pm
- Forum: General forum
- Topic: Easyspin compile required for esfit version 6.0.0
- Replies: 7
- Views: 1326
Re: Easyspin compile required for esfit version 6.0.0
Another iteration from another computer (also running Linux Mint Mate): Once the fitting starts from the gui window: Simulation function error: EasySpin: Generation of mex files failed. Trying easyspin compile again produced a series of errors: EasySpin compilation directory: /home/... version: 9.12...
- Thu Apr 11, 2024 3:27 pm
- Forum: General forum
- Topic: Easyspin compile required for esfit version 6.0.0
- Replies: 7
- Views: 1326
Re: Easyspin compile required for esfit version 6.0.0
Sure, here goes: [quote]Information about the installed EasySpin version Version: 6.0.0 (2024-04-01) Expiration date: 2026-04-01 Root folder: /home/... mex files: mexa64, all present MATLAB version: 9.12.0.2170939 (R2022a) Update 6 Platform: Linux 6.3.13-060313-generic System date: 240412 Temp dir: ...
- Wed Apr 10, 2024 12:08 pm
- Forum: General forum
- Topic: Easyspin compile required for esfit version 6.0.0
- Replies: 7
- Views: 1326
Easyspin compile required for esfit version 6.0.0
One issue I came across and how it can be solved: The esfit function in the 6.0.0 version apparently makes a call to a new function called esfit_algdefaults , which caused an error: Unrecognized function or variable 'esfit_algdefaults'. This is located in the easyspin/private folder, which Easyspin ...
- Mon Mar 18, 2024 12:37 am
- Forum: General forum
- Topic: Spatial dependence of dipolar interaction?
- Replies: 2
- Views: 699
Re: Spatial dependence of dipolar interaction?
Overall, pairwise dipolar couplings can be calculated explicitly. This must be done for all spin pairs, just like exchange interactions. In the case of the dipolar couplings between anisotropic spins, each spin's gFrame, along with each interspin vector needs to be explicitly provided. Then each 3x3...
- Wed Dec 13, 2023 9:46 am
- Forum: General forum
- Topic: Alternative to matlab
- Replies: 3
- Views: 8051
Re: Alternative to matlab
You may be looking at GNU Octave, but I doubt all ES functions can be executed.
- Thu Nov 16, 2023 2:53 pm
- Forum: General forum
- Topic: Error using esfit First argument must be numeric experimental data in the form of a vector.
- Replies: 3
- Views: 4636
Re: Error using esfit First argument must be numeric experimental data in the form of a vector.
esfit(spc,@garlic,{Sys0,Exp},{Vary});