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 _______________________________________________ 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