Dear Edward and relax-users, I am sorry to ask you again for some advice to back calculate the relaxation data from the model parameter values. Here is what I tried so far: For the back calculation I loaded the final results determined by the automated analysis using the dauvergne_protocol.py into the relax gui. Then I selected the back_calc tool from user functions -> relax_data. After starting the back calculation without any entry relax> relax_data.back_calc(ri_id=None, ri_type=None, frq=None) I get the following error message: RelaxWarning: comparison to `None` will result in an elementwise object comparison in the future.
If I put the frequency in relax> relax_data.back_calc(ri_id=None, ri_type=None, frq=599468076.0) I get another error message Traceback (most recent call last): File "/opt/scisoft64/usr/lib/python2.7/site-packages/relax/gui/interpreter.py", line 306, in run fn(*args, **kwds) File "/opt/scisoft64/usr/lib/python2.7/site-packages/relax/pipe_control/relax_data.py", line 132, in back_calc spin.ri_data_bc[ri_id] = api.back_calc_ri(spin_index=spin_index, ri_id=ri_id, ri_type=ri_types[ri_id], frq=frqs[ri_id]) KeyError: 'R1_600' Can you give me a hint what I am doing wrong? I know that the relaxation data can also be back calculated using the equations 7.3a - 7.8 in the relax manual (PDF), although it is not that trivial for an ellipsoid model because I need to determine the weights. Is there a reason why you define c=1/3(ωH*∆σ)^2 (eq. 7.5) instead of c=2/15(ωN*∆σ)^2 like it can be found in literature? I would very much appreciate your help. Thanks, Christina -- ------------------------------------------------------------ Christina Möller ICS-6 / Structural Biochemistry Forschungszentrum Jülich D-52425 Jülich GERMANY E-mail: c.moel...@fz-juelich.de<mailto:c.moel...@fz-juelich.de> Tel.: +49-2461-619387 Fax +49-2461-619387 ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ _______________________________________________ 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
