Recent Posts

1

General Discussion / Re: Zero Field NMR

« Last post by janicke on June 13, 2018, 08:06:02 PM »

Is it possible to extend these calculations to ultra-low field (earth's field).  We are hoping to try and extend the work of Pines, Blumich, and Appelt to look at J couplings in a TerraNova system.  Thanks.

2

Simulations / noob question about CuSO4 pentahydrate

« Last post by Steve on May 22, 2018, 03:19:53 AM »

Hello,

We are developing a low field EPR system as part of a larger project and we are starting with a sample that is CuSO4+5H2O in
polycrystalline form. We have spinach up and running and tried substituting 63Cu for Nitrogen in the powder ESEEM example, also
changing the pulse to a single 90.

Really a zeroth order hack because we are not chemists and lack the necessary expertise to set up that molecule in the spinach
GUI. We found the atom coordinates at one site and managed to get those into the interface but are completely at sea with regards to
setting up the required interactions.

Also, we don't understand the shorthand in the ESEEM powder example anyway. No molecule is setup but some interactions are specified
so our substitution of 63 Cu is done in a kind of informational vacuum. Do we even need to set up the rest of the molecule? Maybe not.

We want to know what to expect when we hit this CuSO4 system with shaped pulses so we can do a good a priori job of setting up the signal
handling and post-processing. Also to know when things are more or less working.

Can you please help us with CuSO4 setup?

thanks,

Steve

3

Updates and Messages / SpinDynamica 3.1.0 released

« Last post by Christian Bengs on February 26, 2018, 03:23:55 PM »

SpinDynamica 3.1.0 has been released.

There are a couple of new features.

-SpinDynamica now contains several new routines for the analysis of adiabatic events (see part 11 of the documentation).
-Documentation on highly polarized spin-systems has been addded (see part 10 of the documentation).
-TransformationAmplitudeTable now supports two or more parameter specifications.
-Introduction of LeftMultiplicationSuperoperator and RightMultiplicationSuperoperator.

A more detailed description of the changes may be found here: http://www.spindynamica.soton.ac.uk/2018/02/26/spindynamica-3-1-0-with-a-couple-new-features/

The version is available under this link: http://blog.soton.ac.uk/spindynamica/download/sdv3-1-0/?wpdmdl=984

4

Bug reports / Not really bug: Calculate Re[wrsk] in Compute and warning if Im[wrsk] too large

« Last post by Andreas Brinkmann on November 06, 2017, 05:10:55 PM »

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.

5

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.

6

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

7

Bug reports / Re: PlotLabel: The specified setting for the option FontSize cannot be used.

« Last post by aliwang on August 23, 2017, 01:02:00 AM »

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

8

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

9

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

10

Bug reports / Re: PlotLabel: The specified setting for the option FontSize cannot be used.

« Last post by MalcolmHLevitt on August 21, 2017, 06:00:22 PM »

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