Hi Atul, Again continuing from Troels' post at http://thread.gmane.org/gmane.science.nmr.relax.user/1718/focus=1732. Well, actually, as Troels fully covered all of you questions in more detail than I could have provided, I don't have anything to add. If you have other questions, please don't hesitate to ask.
Regards, Edward On 21 August 2014 12:00, Troels Emtekær Linnet <tlin...@nmr-relax.com> wrote: [snip] > relax_disp.relax_time(spectrum_id=id, time=relax_time) > -> This is used for the initial R2eff calculation, for exponential > curve fitting. > > # Set the NMR field strength of the spectrum. > spectrometer.frequency(id=id, frq=H_frq) > -> This is used for conversion between nucleus, etc. > > # Load the R1 data. > relax_data.read(ri_id='500MHz', ri_type='R1', frq=500e6, > file='R1_500MHz.out', dir=DATA_PATH, mol_name_col=1, res_num_col=2, > res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, > error_col=7) > -> R1 needs to be loaded. This is because that R1 is part of the > equations. :-) The next release of relax, will implement feature where > R1 is fitted. >> Note, that fitting introduces another variable in the equations. > > # Read the chemical shift data. > chemical_shift.read(file='ref_500MHz.list', dir=DATA_PATH) > > -> This is needed to get the ppm position of the nucleus. > -> See now: http://www.nmr-relax.com/manual/Dispersion_model_summary.html > -> The "average resonance in the rotating frame" Omega(bar) = w_(bar) - w_rf." > -> Here w_bar is the chemical shift, and w_rf is the offset. > -> Let is review figure Fig1_Palmer_Massi_2006.png > -> This is the S_z axis. > > That should be it. > > If you have any questions, please don't hesitate to write again. > > If you need more help, consider writing a support request on the > homepage tracker. > - https://gna.org/support/?group=relax > > Add following information: > # Please attach a system info file >> relax -i -t relax_i.txt > > # Please write up, which buttons you pushed, or attach your script. > # Consider adding your data in "sample" format. Meaning that you > delete all confidential information from the files, and only have 1-2 > residues left for testing. > > If you write such a support request, it it easier to share script files, and > help other users. > > The benefits from such a support request is: > - The information is available to all users, which can benefit > others in same situation. > - The information can be tracked back. > - The relax manual can be expanded, to help future users in same situation. > > > Good luck! > > Best > Troels Emtekær Linnet > PhD student > Copenhagen University > SBiNLab, 3-0-41 > Ole Maaloes Vej 5 > 2200 Copenhagen N > Tlf: +45 353-22083 > Lync Tlf: +45 353-30195 _______________________________________________ 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
