On 21 October 2016 at 00:14, Jeremy Anderson <jande...@jhu.edu> wrote:
> Hello,
>
> I've been trying to back calculate data from parameters using the NS MMQ
> 3-site linear model. I've tried to do something akin to the
> sample_scripts/model_free/generate_ri.py sample script as described in the
> mail-archive <http://www.mail-archive.com/relax-users@gna.org/msg01783.html>.
> I'm afraid that I'm not knowledgable enough about the data structures,
> parameters, and functions of relax.
>
> Up to this point I have been simulating data using the CR72 and TSMFK01
> dispersion models by importing the R2eff functionality of each module into
> an ipython notebook and supplying parameters interactively. I've attempted
> this with the NS MMQ 3-site linear model however I'm getting lost in the
> structures of the input parameters.
>
> Ideally what I would like to be able to do is input the parameters:
>
>
> pA, pB, pC = .8, .15, .05
>
> R20A, R20B, R20C = 10, 15, 20 (s^-1)
>
> dw_AB, dw_BC = 2, 2 (ppm)
>
> kex_AB, kex_BC, kex_AC = 400, 200, 0 (s^-1)
>
> dwH_AB, dwH_BC = .2, .2 (ppm)
>
>
> into the r2eff_ns_mmq_3site_mq and/or r2eff_ns_mmq_3site_sq_dq_zq functions
> of the ns_mmq_3site module and populate a back_calc array with R2eff
> values for nu_cpmg = np.logspace(1, 3, 20). I've done the same with the
> 2-site models I mentioned above but I feel I'm a bit over my head here.
>
> Any help would be greatly appreciated and thanks in advance *and* bravo for
> all the work on relax, its great!
Hi Jeremy,
Welcome to the relax mailing lists! I was wondering if you were able
to work out what to do from Troels' comment? He has written a lot of
such data back-calculation scripts which can be found in the
test_suite directories, and if you look for scripts and data in there,
you should hopefully be able to see what to do. As for all the work,
this is a community project with many contributors:
http://gna.org/project/memberlist.php?group=relax
For example Troels has put a lot of work into the relaxation
dispersion analysis, adding many models and making this part super
fast:
http://wiki.nmr-relax.com/Relax_release_descriptions#relax_3.3.0
Hopefully you'll be able to use relax for your purposes and, if not,
maybe you'll be able to expand relax and contribute a little yourself
;)
Regards,
Edward
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