Follow-up Comment #11, bug #22021 (project relax):
I just double checked your relax implementation (see attached). All looks
good!
You might find it interesting to look at the optA flag. Look at the error
value, and the relative speed of optA=y/n. The two definitions are formally
identical, so the only distinguishing features are speed and precision.
Also, for preference, I would like it if you put a note in the preamble to
raise attention to the danger of errors of approximations, and for optimal
accuracy analysis should include: off resonance effects (cite eg:
Myint, W. & Ishima, R. Chemical exchange effects during refocusing pulses in
constant-time CPMG relaxation dispersion experiments. J Biomol Nmr 45,
207-216, (2009).
Bain, A. D., Kumar Anand, C. & Nie, Z. Exact solution of the CPMG pulse
sequence with phase variation down the echo train: application to R(2)
measurements. /J Magn Reson/ *209*, 183-194, (2011).
And differential relaxation effects:
Vallurupalli, P., Hansen, D. F., Stollar, E., Meirovitch, E. & Kay, L. E.
Measurement of bond vector orientations in invisible excited states of
proteins. Proc Natl Acad Sci U S A 104, 18473-18477, (2007).
Vallurupalli, P., Hansen, D. F. & Kay, L. E. Structures of invisible, excited
protein states by relaxation dispersion NMR spectroscopy. Proc Natl Acad Sci U
S A 105, 11766-11771, (2008).
Best,
Andy.
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[bug #22021] Model B14 shows bad fitting to data.