On 29 September 2016 at 09:55, Gary Thompson <g.s.thomp...@leeds.ac.uk> wrote:
> Hi Sam
> have you tried with only one set of coordinates (i presume these are both 
> homo dimers with some form of symetry plane or axis?

Looking at the file attached to https://gna.org/bugs/?25133, the
problem is at the start of the script:

relax> structure.read_pdb(file='cluster1_12.pdb', dir=None,
read_mol=None, set_mol_name='hRGS4', read_model=None,
set_model_num=None, alt_loc=None, verbosity=1, merge=False)

Internal relax PDB parser.
Opening the file 'cluster1_12.pdb' for reading.
Adding molecule 'hRGS4' (from the original molecule number 1).
Merging with molecule 'hRGS4' (from the original molecule number 2).

Note the text "Merging".  This is because you are setting all
molecules in the PDB file to the single molecule name "hRGS4".  What
you need to do is read a single molecule (via the 'read_mol'
argument).  Note Gary's text about symmetry.  If you have a homo dimer
without symmetry, there is absolutely no theory on the planet
currently developed to handle relaxation data in this situation.



relax (http://www.nmr-relax.com)

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