Hi Vineet, For the bug report, it would be great if you could create a truncated data set and attach it to the report. If you could truncate the PDB files to 2-3 residues, and the relaxation data files to those same 2-3 residues, testing that the problem is still there, I'll then be able to replicate the issue. I could then add the data to the relax test suite to make sure that the problem is thoroughly tested. This also often allows me to find a solution within 5 to 10 minutes. You can slightly randomise the data of this subset of spin if you wish to keep it 100% confidential.
Do you use relax in the script UI mode? Or the GUI? How do you perform the model-free analysis? Cheers, Edward On 14 May 2014 19:05, Panwalkar, Vineet <v.panwal...@fz-juelich.de> wrote: > Hi Ed, > > Model free analysis does complete after taking in all those structures. Every > single individual diffusion tensor model converges. The diffusion tensor data > in the earlier email was obtained after model free analysis was completed > using all 15 structures. I'll create a bug report regarding this. > > Cheers, > > Vineet > ________________________________________ > > > Hi Vineet, > > Your mail software is still revealing my private email address to a > public mailing list! Please try changing your settings and responding > just to me, to check if this is fixed. Only once this setting is > turned off would it be safe to respond to the mailing list. Thanks. > > From your log messages, you are reading multiple files into relax. > Can you complete a model-free analysis with this? If so, could you > created a bug report for this problem? What does the log message look > like when you get to the grid search or optimisation? > > Cheers, > > Edward > > > > > >> Hi Ed, >> >> I had a look at the log files. I reckon all the models within my ensemble >> are added in. Unless I've understood the logs all wrong. Following is the >> excerpt from the logs related to the PDB parser.. >> >> relax> structure.read_pdb(file=relax_input.pdb', dir=None, read_mol=None, >> set_mol_name='protein', read_model=None, set_model_num=None, alt_loc=None, >> merge=False) >> >> Internal relax PDB parser. >> Opening the file 'relax_input.pdb' for reading. >> Adding molecule 'protein' to model 1 (from the original molecule number 1 of >> model 1) >> Adding molecule 'protein' to model 2 (from the original molecule number 1 of >> model 2) >> Adding molecule ''protein' to model 3 (from the original molecule number 1 >> of model 3) >> Adding molecule ''protein' to model 4 (from the original molecule number 1 >> of model 4) >> Adding molecule 'protein' to model 5 (from the original molecule number 1 of >> model 5) >> Adding molecule ''protein' to model 6 (from the original molecule number 1 >> of model 6) >> Adding molecule ''protein' to model 7 (from the original molecule number 1 >> of model 7) >> Adding molecule 'protein' to model 8 (from the original molecule number 1 of >> model 8) >> Adding molecule ''protein' to model 9 (from the original molecule number 1 >> of model 9) >> Adding molecule ''protein' to model 10 (from the original molecule number 1 >> of model 10) >> Adding molecule ''protein' to model 11 (from the original molecule number 1 >> of model 11) >> Adding molecule ''protein' to model 12 (from the original molecule number 1 >> of model 12) >> Adding molecule ''protein' to model 13 (from the original molecule number 1 >> of model 13) >> Adding molecule ''protein' to model 14 (from the original molecule number 1 >> of model 14) >> Adding molecule ''protein' to model 15 (from the original molecule number 1 >> of model 15) >> >> Regards, >> >> Vineet > > > ------------------------------------------------------------------------------------------------ > ------------------------------------------------------------------------------------------------ > Forschungszentrum Juelich GmbH > 52425 Juelich > Sitz der Gesellschaft: Juelich > Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 > Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher > Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), > Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, > Prof. Dr. Sebastian M. Schmidt > ------------------------------------------------------------------------------------------------ > ------------------------------------------------------------------------------------------------ > > > _______________________________________________ > 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 _______________________________________________ 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
