R1rho: Would you prefer python or C? Software seems a bit of a stretch.
People code up formulas and use them.
Note with R1rho there is a trick that is easily missed. I wondered when
you specify an offset to the program in Hz, how precisely your code
deals with that? Ie, how precisely do you use that number to get deltaA
and OmegaA? Probably you're doing it right, but I didn't see any mention
of the trick, which case me to be concerned.
Btw, I think your project is a good one! Particularly the intrinsic
analysis parts. If you incorporate a few more bits into the CPMG as i've
ranted previously, then I think you'll have made something genuinely
useful. Catia has everything in, but is a dog to use. Those in the Kay
group with the source code get it, but I think no-one outside that world
has used it. Which is a shame, as the papers with excited state
structures etc that get people interested in CPMG, come from that approach.
Best,
Andy.
On 30/04/2014 11:09, Edward d'Auvergne wrote:
Hi Troels,
Maybe you should add this BK13 model, as well as B14
(http://wiki.nmr-relax.com/B14) to the TODO section of the dispersion
chapter of the relax manual? It could also be added to the table in
the docs/latex/dispersion_software.tex file for completeness. I am
unaware of any software which implements these models from Andy to add
ticks to that table (table 10.3 of
http://download.gna.org/relax/manual/relax.pdf).
Cheers,
Edward
On 30 April 2014 00:59, Troels E. Linnet
<[email protected]> wrote:
URL:
<http://gna.org/support/?3155>
Summary: An R1rho expression for a spin in chemical exchange
between two sites with unequal transverse relaxation rates
Project: relax
Submitted by: tlinnet
Submitted on: Tue 29 Apr 2014 10:59:47 PM UTC
Category: None
Priority: 5 - Normal
Severity: 3 - Normal
Status: Postponed
Assigned to: None
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Operating System: None
_______________________________________________________
Details:
In the interests of formula collection, this might be useful for R1rho:
An R1rho expression for a spin in chemical exchange between two sites with
unequal transverse relaxation rates.
J. Biol. NMR (2013), 55:211-218
dx.doi.org/10.1007%2Fs10858-012-9694-6
It's applicable in the same regime as TP02
http://wiki.nmr-relax.com/TP02
Except it will be correct when R2E is not equal to R2G, where other R1rho
models may trip up in this regime.
_______________________________________________________
Reply to this item at:
<http://gna.org/support/?3155>
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