On Sat, 1 Jun 2024 at 17:23, Kapil Modi <[email protected]> wrote: > Ah, I'm sorry for not being clear. > > When using the GUI and loading the example PDB file in the demo R2 directory, > the spin viewer would generate 2 molecules, both of which are identical. It > might be because I am not specifying something about the PDB file. > > I redid the spin states this time specifying the name of the molecule to be > Ap4Aase and it only generated one spin state this time. So I'm guessing I > need to be specify the name of the molecule to be read from the PDB file? > > Cheers, > Kapil > > On Fri, May 31, 2024 at 12:41 PM Kapil Modi <[email protected]> wrote: >> >> I'm unsure if screenshots work but I'll explain in case they don't. When >> using the GUI and loading the example PDB file in the demo R2 directory, the >> file spin viewer would generate 2 molecules, both of which are identical. It >> might be because I am not specifying something about the PDB file. I redid >> the spin states this time specifying the name of the molecule to be Ap4Aase >> and it only generated one spin state this time. So I'm guessing I need to be >> specify the name of the molecule to be read from the PDB file?
Hi, I think one of the above messages didn't make it to the mailing list. I guess there was a problem with attaching a file. This is disabled by default to avoid too much strain on the open source infrastructure. I've just tested running the analysis through the GUI and I think there might be an issue with the way you worked through the wizard. On the page to load the PDB file, you have both an 'Apply' and 'Next' button. Both of these will cause the PDB file to be loaded by executing the structure.read_pdf user function. This is deliberate, as there are cases where you want to load models or structures one-by-one out of a PDB file and change their numbering or for converting between individual structures to models or reverse. So if you accidentally load the molecule twice using the 'Apply' button, it is safe to delete all but the first. This is also why there is a 'Skip' button, so you can avoid loading it a second time. Regards, Edward _______________________________________________ nmr-relax-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/nmr-relax-users
