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Topics - JBashir

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1
Bug reports / Difficulties simulating ST2PT (Trosy Experiments)
« on: February 28, 2014, 09:28:38 PM »
Dear all,
I have tried to simulate the ST2-P-Transfer [Pervushin et al, JBioNMR 1998) using Productoperators in SpinDynamica.
Starting from:

Code: [Select]
opI["I", "\[Beta]"]. opI["S", "+"]
I should end up after the ST2-PT:

Code: [Select]
opI["I", "-"]. opI["S", "\[Beta]"]
to select the most narrow component of the protein amide cross peak in a 15N HSQC . Yet, I end up at:

Code: [Select]
I opI["I", "+"]. opI["S", "\[Alpha]"]
I attached a .nb-File (and the original paper) to demonstrate my problem. Can anyone help me and tell what I am doing wrong?


Thanks in advance,
Dominic

2
Bug reports / Symbolic phase fails for RotationSuperoperator
« on: August 04, 2013, 01:41:23 PM »
Hi,
it appears, that RotationSuperoperator[] with sympbolic phases "-x" & "-y" returns a non-numerical matrix, which cannnot be used for Amplitude calculations:
Code: [Select]
TransformationAmplitude[
 opI["z"] -> opI["y"],
 {RotationSuperoperator[{\[Pi]/2, "-x"}]}
 ]
SpinDynamica returns the erromessage:

NPropagate::nonnumeric: A non-numeric matrix was detected. The requested context does not permit Operators or Superoperators with symbolic coefficients.

Setting the phase numerically (pi) circumvents the problem. I attached a notebook demonstrating the issue.

Cheers,
JBashir





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