Recent Posts

Pages: [1] 2 3 ... 10
1
This is not really a bug, but under non-ideal conditions (large Hamiltonians, non-sufficient accuracy settings), the numerically calculated eigenvalues wrsk in the COMPUTE routine can have a small but significant imaginary part. This can translate to peak frequencies that have an imaginary part if the DigitalFrequencyResolution->True setting fails to "snap" the peak frequency to the frequency grid. In that case the FT might fail.

I would recommend taking Re[wrsk] of the eigenvalues and/or print a warning if the imaginary part is significant.

Please see attached your RotationalResonance.nb Example, that I forced into the above behavior.
2
Updates and Messages / SpinDynamica 3.0.2 released
« Last post by MalcolmHLevitt on November 01, 2017, 10:24:04 PM »
SpinDynamica 3.0.2 has been released.

Download here: https://www.dropbox.com/sh/9hcew3wg2oj3o1u/AABnwgqYy2QgqTShY5jLIDL1a?dl=0

Contains bug fixes and speed improvements.
3
Publications / SpinDynamica publication
« Last post by MalcolmHLevitt on September 19, 2017, 03:36:39 PM »
The first peer-reviewed publication on SpinDynamica, which describes its architecture and major principles, and also gives some examples, has now been published. Please cite if you publish a paper using SpinDynamica!

Find it here: http://onlinelibrary.wiley.com/doi/10.1002/mrc.4642/full
4
Excellent, Malcolm.

I just installed SD v.3.0.1 (and fresh copies of your 2nd Edition Spin Dynamics textbook arrived a few days ago).

Andy
5
Updates and Messages / SpinDynamica publication
« Last post by MalcolmHLevitt on August 21, 2017, 06:06:18 PM »
The first peer-reviewed publication on SpinDynamica, which describes its architecture and major principles, and also gives some examples, is now in press.

Find it here: http://onlinelibrary.wiley.com/doi/10.1002/mrc.4642/full
6
Updates and Messages / SpinDynamica 3.0.1 released
« Last post by MalcolmHLevitt on August 21, 2017, 06:03:56 PM »
A substantial revision of SpinDynamica has been released as v3.0.1.
It may be downloaded from www.spindynamica.soton.ac.uk.

Many thanks to Christian Bengs for a lot of help with the recoding and debugging of this new release. It would have been impossible without him. 

enjoy!
malcolm
7
Hello Andy,
 I don't know the reason for this behaviour, but I find that it has solved itself in the new release SD3.0.1!
malcolm
8
Dear Malcolm,

I am using:

Mathematica 11.1.1.0
SpinDynamica version 2.14.3

When trying to use PlotLabel *and* SpinDynamica, I get the following error:
The specified setting for the option FontSize cannot be used.

My regards,
Andy
9
Simulations / Re: Dynamic 2H lineshape fitting
« Last post by kuprov on January 25, 2017, 10:49:48 AM »
Can that be modelled in the same way as chemical exchange? If yes, then just specify three instances of the entire spin system and set up the exchange process as described here:

http://spindynamics.org/wiki/index.php?title=Chemical_kinetics_parameters
10
Simulations / Dynamic 2H lineshape fitting
« Last post by dkubicki on January 25, 2017, 10:47:00 AM »
Dear Ilya,

Is it possible to simulate the effect of Markovian jump dynamics on 2H MAS spectra in Spinach?
I would like to simultaneously fit a set of 2H MAS spectra, featuring jumping -CD3 groups, acquired at different temperatures to extract the static EFG tensor and jump rate constants, just as it used to be possible with Robert Vold's EXPRESS (http://www.sciencedirect.com/science/article/pii/S1090780709000251) which, alas, is not available on-line anymore.
I'll be indebted.

Many thanks,
Dominik
Pages: [1] 2 3 ... 10