On 21 October 2016 at 00:14, Jeremy Anderson <jande118@xxxxxxx> 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@xxxxxxx/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
Re: Dispersion Back Calculation