Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Topics - JBashir

Pages: [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,

Bug reports / Symbolic phase fails for RotationSuperoperator
« on: August 04, 2013, 01:41:23 PM »
it appears, that RotationSuperoperator[] with sympbolic phases "-x" & "-y" returns a non-numerical matrix, which cannnot be used for Amplitude calculations:
Code: [Select]
 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.


Pages: [1]