Re: [sr #3155] An R1rho expression for a spin in chemical exchange between two sites with unequal transverse relaxation rates -- April 30, 2014 - 12:18

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
> <NO-REPLY.INVALID-ADDRESS@xxxxxxx> 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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