Search found 23 matches

by lorenz
Fri Jan 27, 2017 10:51 am
Forum: General forum
Topic: Nutation Frequency simulation
Replies: 3
Views: 2251

Re: Nutation Frequency simulation

Dear EasySpin team, I would like to simulate a orientation selective transient nutation experiment on high-spin systems. My code is below based on evolve(). It runs, but I don't observe a nutation frequency. It looks just noisy. I have tried to change the knots and tried different magnetic fields. I...
by lorenz
Fri Jul 08, 2016 10:08 am
Forum: General forum
Topic: Simulation with rotational barrier
Replies: 8
Views: 3311

Re: Simulation with rotational barrier

Ok.
Thank you.
by lorenz
Fri Jul 08, 2016 2:01 am
Forum: General forum
Topic: Simulation with rotational barrier
Replies: 8
Views: 3311

Re: Simulation with rotational barrier

Hi,
Opt.PostConvNucs works by removing the linewidth. But I receive the same error massage by applying Sys.lambda.:
Error using chili (line 451)
Ordering potential not supported for Opt.LiouvMethod='general'.
by lorenz
Thu Jul 07, 2016 8:09 am
Forum: General forum
Topic: Simulation with rotational barrier
Replies: 8
Views: 3311

Re: Simulation with rotational barrier

sorry but both ways don't work. Maybe I've done something wrong: 1. Simulate with full SLE: %Define Spin-System Sys.S=1/2; Sys.g=2.0023; Sys.Nucs='1H,1H,1H'; Sys.lwpp=[0.2 0.2]; Sys.A=[-98 -62 -21;-97 -61 -20;102 102 102]; Sys.AFrame=[2 30 102;-15 30 -62;0 0 0]*pi/180; Sys.logtcorr=-9; Sys.lambda=2;...
by lorenz
Wed Jul 06, 2016 6:46 am
Forum: General forum
Topic: Simulation with rotational barrier
Replies: 8
Views: 3311

Re: Simulation with rotational barrier

Thanks for your answer. I have explained something wrong. I have two rhombic HFS tensors rotating around the same dihedral angle. But there is thrid nucleus (quit isotropic HFS) which is not rotating. When I run chili with all three nuclei, it does not work. Is there a way to simulate this system wi...
by lorenz
Tue Jul 05, 2016 9:22 am
Forum: General forum
Topic: Simulation with rotational barrier
Replies: 8
Views: 3311

Simulation with rotational barrier

Hi, I want to simulate a EPR spectra with chili. I expect two nuclei with highly rhombic HFS tensors. But they can do a hindered rotation due to a rotational barrier. Is it possible to manage this problem with chili? I think there is currently a hindered rotation implemented only for one nucleus wit...
by lorenz
Thu May 19, 2016 1:39 am
Forum: General forum
Topic: non ideal pulses with saffron
Replies: 4
Views: 2193

Re: non ideal pulses with saffron

Thanks
by lorenz
Wed May 18, 2016 8:15 am
Forum: General forum
Topic: non ideal pulses with saffron
Replies: 4
Views: 2193

Re: non ideal pulses with saffron

Thanks you very much.

Last question:
Is the last value in Exp.t the delay from the last pulse to the echo?
by lorenz
Thu May 12, 2016 9:39 am
Forum: General forum
Topic: Pepper: Default value of Opt.nKnots
Replies: 3
Views: 2453

Re: Pepper: Default value of Opt.nKnots

Simulating solid-state cw EPR spectra.....

The higher nKnots, the finer the orientational grid. The default value of 19 (5-degree increments) is appropriate for most systems. A value larger than 181 (0.5-degree increments) is rarely needed.
by lorenz
Thu May 12, 2016 9:16 am
Forum: General forum
Topic: non ideal pulses with saffron
Replies: 4
Views: 2193

non ideal pulses with saffron

Dear easyspin team, 1. By using a user defined pulse sequence in saffron, what is the definition of the inital pulse deplays (Exp.t)? Are these the values from the beginning of one pulse to the beginning of the next pulse, or from the end of one pulse to the beginning of the next pulse? 2. Is the Op...