Recent Posts

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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
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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
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General Discussion / Re: Zero Field NMR
« Last post by janicke on November 07, 2016, 10:35:13 PM »
Thanks a ton.  I will check it out.   :) :) :)
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General Discussion / Re: SPINACH-Optimal Control Module-GRAPE-Example
« Last post by kuprov on November 04, 2016, 08:57:35 AM »
sorry for the slow reply -- this has slipped between the cracks somehow. Yes, Spinach returns the optimal waveform. If you would like to run a gate optimisation, specify multiple initial states and multiple destination states as cell arrays.
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General Discussion / Re: Zero Field NMR
« Last post by kuprov on November 04, 2016, 08:55:55 AM »
It is possible, and examples that we did in collaboration with Dima Budker's group are already in the example set. See examples/nmr_zerofield folder.
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General Discussion / Zero Field NMR
« Last post by janicke on November 03, 2016, 10:08:04 PM »
I'm am super new to very low field/zero field NMR. I would like to be able to take NMR measurements from high fields and calculate zero field spectrum.  Is this possible with SPINACH? 
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Publications / Liquid-state paramagnetic relaxation from first principles
« Last post by JyrkiRantaharju on October 31, 2016, 04:06:51 PM »
The paper

J. Rantaharju and J. Vaara, Liquid-state paramagnetic relaxation from first principles, Physical Review A 94, 043413:1-10 (2016). [https://doi.org/10.1103/PhysRevA.94.043413]

uses SpinDynamica as a platform for the spin dynamics simulations.
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Publications / SpinDynamica used for EPR spin dynamics
« Last post by Tak on October 30, 2016, 05:15:23 PM »
Dear all,

In our paper:

"Transverse interference peaks in chirp FT-EPR correlated three-pulse ESEEM spectra", Stephan Pribitzer, Takuya F. Segawa, Andrin Doll, Gunnar Jeschke, Journal of Magnetic Resonance, Volume 272, November 2016, Pages 37–45

we have used SpinDynamica to calculate the spin dynamics of an electron/nuclear spin system under a chirp pulse.

http://authors.elsevier.com/a/1Tm253u0yj7tot

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Bug reports / Re: Bug - Transformation Amplitude Table (SDv.15.1b7).
« Last post by MalcolmHLevitt on October 03, 2016, 01:21:32 PM »
Thanks Stuart,

bug report noted. I'm on the case.

malcolm
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General Discussion / Re: SPINACH-Optimal Control Module-GRAPE-Example
« Last post by AmandeepSingh on September 28, 2016, 10:12:54 AM »
Thank you Prof. Kuprov for the reply. I have a unitary matrix which I need to implement using NMR in an optimized manner. For example in current version of SPINACH, in example section, optimal_control, state_transfer_grape_hcf() function transfer the z-magnetization from proton to fluorine i.e. state changes from I_1z to I_3z. Correspond to this operation there is a unitary matrix. So while executing state_transfer_grape_hcf() the optimization is effectively reproducing the same unitary. And I am expecting that we can implement the optimization results to Bruker spectrometer (I am still trying to find the that how optimization results can be converted to a shape file to be used by spectrometer).
Now query is: Is it possible that I supply  the unitary and other system parameters (e.g. required by sys, inter ... etc) and SPINACH can give me the optimized shape pulse? Or alternatively, I have to specify the Initial state and Desired target state ( I mean there is no option for specifying unitary...!)?

Amandeep
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