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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