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 email@example.com https://lists.sourceforge.net/lists/listinfo/nmr-relax-announce