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 wrote:
>
> On Sun, 7 Jul 2019 at 18:37, Stefano Luciano Ciurli
> 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
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