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! 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 relax-users@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
