Hi Edward, I hope I am sending the message to the correct address now. I think I have solved the issue that was causing the mentioned problem with the apparently incomplete set up by doing what you indicated.
Now the calculation has gone for about 5 min with the following result: ================================================================== = Completion of the d'Auvergne protocol model-free auto-analysis = ================================================================== Elapsed time: 5 minutes and 54.350 seconds Exception raised in thread. Traceback (most recent call last): File "gui/analyses/execute.pyc", line 87, in run File "gui/analyses/auto_model_free.pyc", line 834, in run_analysis File "auto_analyses/dauvergne_protocol.pyc", line 249, in __init__ File "auto_analyses/dauvergne_protocol.pyc", line 610, in execute File "auto_analyses/dauvergne_protocol.pyc", line 855, in model_selection File "prompt/uf_objects.pyc", line 161, in __call__ File "pipe_control/model_selection.pyc", line 260, in select File "pipe_control/pipes.pyc", line 68, in bundle File "lib/checks.pyc", line 81, in __call__ RelaxNoPipeError: RelaxError: The data pipe 'aic - mf (Sun Jul 7 18:21:56 2019)' has not been created yet. What should I make of it? Stefano > On 12 Jul 2019, at 09:22, Edward d'Auvergne <edw...@nmr-relax.com> wrote: > > On Sun, 7 Jul 2019 at 18:37, Stefano Luciano Ciurli > <stefano.ciu...@unibo.it> wrote: >> >> Hi Edward, >> >> thank you for this update. The previous problems are solved now! >> >> Proceeding further, and having loaded spins from a PDB structure which >> includes, of course, H and N nuclei, I receive a message when executing the >> program that says that the set up is incomplete, and that interatomic data >> for the dipole-dipole interaction is missing, followed by the full list of N >> and H atoms for each residue in the protein sequence. >> >> Also, it suggests to try the “spin-isotope user function”. >> >> What should I do? > > Hi Stefano, > > It took a while for your message to get through as you emailed the > relax announcement mailing list. I've now changed the address for > this email thread to the relax users mailing list. I have configured > the relax announcement list to set the explicit "Reply-To:" header to > the users mailing list. Could you please deactivate the setting in > your email software that is causing this to be ignored? This > "Reply-To:" header is also used for the commits mailing list to direct > those responses to the development mailing list. The announcement and > commit mailing lists are read-only. > > For this "The set up is incomplete. Please check for the following > missing information: Interatomic data (for the dipole-dipole > interaction)" issue, have you clicked on all of the buttons under the > relaxation data list GUI element? You need to click on each one of > these buttons to complete the set up. Note that these are > deliberately not mandatory, as people with corner case molecular > systems will sometimes instead use the user function menus to set up > their non-standard spin systems. > > Regards, > > Edward _______________________________________________ nmr-relax-announce mailing list firstname.lastname@example.org https://lists.sourceforge.net/lists/listinfo/nmr-relax-announce