Hi Edward,
I'll submit the report the way you've suggested. I am running relax in the
script mode.
Cheers,
Vineet
________________________________________
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
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
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-users mailing list
relax-users@xxxxxxx
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
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
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
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
AW: Re: