Hi.
There is an explanation for everything, including user errors. :-)
I'd call this more developer errors ;) Talking about development, I will soon ask the other relax developers about you joining the development team. This will have to wait a little while as I am on holidays for about 3 weeks starting from this weekend.
I have analysed the 0.48 M GuaHCl dataset (the folded protein), and so this is not comparable to the 1M GuaHcl (intermediate between folded/unfolded) dataset, which is shown in the figures in the paper. So, I got the original datapoints for figure 3, which shows the ln(k_a) per GuaHCl. And now k_a fits perfect for 0.48 M. And I have today analysed the 1M dataset. Everything matches until first digit, so I am satisfied.
This sounds great! The model is so incredibly simple that finding out that a data mix up was the source of the problem is quite a relief.
So, I will soon send a swarm of patches to include this dataset.
All patched (http://thread.gmane.org/gmane.science.nmr.relax.devel/4372/focus=4563).
Thanks for looking! I will look into the tsmfk01 code to speed it up.
No problems. I look forward to seeing your solutions.
To compare to the numerical methods, you mentioned that one could make auto conversion of the parameters? So could k_AB be calculated for the numerical methods, so: k_AB = kex*(1-pA)
Yes, this can be done. The complication is handling the Monte Carlo simulations, specifically the parameter error estimate calculation at the end of all simulations. You can have a go at this yourself, if you wish. The key is to look for where the 'tex' or 'pB' parameters are handled, as these are not parameters in most of the dispersion models, and to study this code. These two parameters will be handled as you wish k_AB to be. If k_AB is calculated, then so should k_BA. Maybe phi_ex should also be added to this list of 'auxiliary' parameters so that the numeric models can be easily compared to the fast exchange models. Are there any other auxiliary parameters you can think of? What about the alpha factor which determines if the exchange is fast, slow or intermediate? Cheers, Edward