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!

Jeremy Anderson

Ph.D. Candidate

Johns Hopkins University
Program in Molecular Biophysics
Laboratory of Dr. Vincent J. Hilser, Ph.D.
3400 N Charles St, 104 Mudd Hall
Baltimore, MD 21218

(Lab) *410-516-6757*
relax (http://www.nmr-relax.com)

This is the relax-users mailing list

To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at

Reply via email to