On Fri, 31 May 2024 at 16:54, Kapil Modi <[email protected]> wrote:
> Thank you for the response and the guidance! Also, I apologize if I am once
> again sending this message incorrectly because I am also new to SourceForge.
Not a problem. The messages are working correctly now.
> While running test data using the Ap4Ase for the R2 demo, I noticed that
> there would be two molecules loaded in the spin states that had the exact
> same residues and spins.
In the demo repository, there is a single NMR model with a single
polypeptide in the PDB file:
https://sourceforge.net/p/nmr-relax/relax-demo/ci/master/tree/R2/Ap4Aase/Ap4Aase_new_3.pdb
In which file within the demo do you see two molecules? You should
use this PDB file with the R2 demo data. As a hint, in the analysis/
directory, you can find the relax_fit.py script which shows you
exactly how to perform the analysis.
> I deleted one of the molecules for the execution of my data because I assumed
> that the PDB file only contains one molecule. Is there an error I'm making in
> my setup that causes this to occur?
Are you talking about your measured data and a real PDB structure? If
so, is the PDB a set of NMR models or an X-ray PDB with multiple
structures? I'm a little confused as to what is going on.
Regards,
Edward
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