Recent Posts

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21
Bug reports / Re: Mathematica 11
« Last post by MalcolmHLevitt on August 16, 2016, 05:07:46 PM »
The latest release 2.14.3 is now compatible with Mathematica 11.

However, the SpinDynamica symbol Duration conflicts with the newly introduced Mathematica 11 symbol of the same name, and has been replaced by EventDuration.
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SpinDynamica 2.14.3 has been released.

This version is compatible with Mathematica 11.

Note that the SpinDynamica symbol Duration clashes with the Mathematica 11 symbol of the same name and has been superseded by EventDuration

Download here: https://www.dropbox.com/sh/3ib0qrpl6mxguhu/AAAUs8MyIPdu1kxmorDgM7Apa?dl=0
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Bug reports / Mathematica 11
« Last post by MalcolmHLevitt on August 15, 2016, 04:14:49 PM »
The latest release of SpinDynamica (2.14.2) does not yet run under the newly-released Mathematica 11. This is because Wolfram have introduced a new built-in symbol Duration which conflicts with its prior definition under SpinDynamica. A Mathematica11 workaround will be released shortly.

Malcolm
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Examples / 2D spectroscopy
« Last post by MalcolmHLevitt on July 28, 2016, 02:05:40 PM »
Although SpinDynamica does not yet contain a fully general routine for 2D spectral simulation, the attached notebook allows the calculation of 2D spectra in some useful special cases. Code of this kind will be included in SpinDynamica itself, in future releases.

As usual the graphics have been stripped out but will be regenerated upon running the notebook.
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Hello Malcolm,

I am using version 10.4.1.0.

I am relieved you reproduced my observation. I was starting to think that I must be getting a bit soft in the head.

Enjoy your summer break,
Andy
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Incredible!

Since I was using a slightly older version of Mathematica (10.3) I decided to update to 10.4 and try again.

This time I got the same behaviour as you!

So there is a subtle difference between Mathematica 10.3 and 10.4 which causes different behaviour for this particular calculation, which is very unexpected. I hope to debug this after my summer break.

There should be no need for you to send me the files I requested in the previous post.

all the best
malcolm
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Publications / LLS relaxation in CH2D groups
« Last post by sje1g13 on July 27, 2016, 09:23:14 AM »
The paper:

Stuart J. Elliott, Lynda J. Brown, Jean-Nicolas Dumez & Malcolm H. Levitt, Phys. Chem. Chem. Phys., 18, 17965-17972 (2016)

uses SpinDynamica to treat the relaxation of long-lived singlet order in monodeuterated methyl groups and uses an effective CH2D geometry to explain experimentally observed results.

A link to the relevant notebook will follow shortly.
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Thanks Andy,
 this is very puzzling. Which version of Mathematica do you have?

 Can you run the attached file on your system including the Trace instructions and send the result back. If its too large to attach here please put it on dropbox and send me the link, or some other way. I want to see the complete file, not just screen clips.

 please start from a completely clean kernel and simply add a $Path instruction before Needs, if you need to do that.

 I will be away for a while now but I will look at this in the course of time. I havent seen a case where the same code gives different results when running the same version of Mathematica and SpinDynamica on separate systems.

 
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Hello Malcolm,

Thank you for getting back to me on this question (and my chemical exchange question on a separate post).

I just did as you suggested, and attached a screenshot of the outcome. I started up the Mathematica program and typed the example from scratch into a new notebook.

I even re-downloaded your latest version of SpinDynamica.

Puzzling!
Andy
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Hi Andy, thanks for posting - I just checked the forum and picked up on your problem.

This puzzles me since when I add the line Needs["SpinDynamica`"] to the top of your file and run it, starting from a clean kernel, I do not get the behaviour you describe (see attached file). One possibility is that you were trying out some of the features in the documentation, such as the setting for $Chronology (end of part 1) and that a setting was thereby changed. Mathematica has the feature that anything you do in a session persists for the rest of the session, so maybe that is the problem.

Please retry, starting from a clean kernel (i.e. restart the kernel) and using the Needs line above to load SpinDynamica. Let me know how it goes.

All the best
malcolm
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