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. Regards, Edward _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list relax-users@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
