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


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