Hi, relax will run fine without these peaks included. I have modified relax to print out more meaningful warnings when unassigned NMRView peaks are encountered. The problem looks like there is another issue. Would you be able to attach all the NMRView peak lists? But please delete all but the first two assignment lines in each. Do you see an error message? Could you run your analysis again, but on the truncated NMRView files? Does it work if you uncomment the baseplane RMSD user function?
Regards, Edward On 9 March 2011 16:59, Elio Cino <[email protected]> wrote: > I realize that those peaks are not labelled. They were unassigned > residues. In the previous version I used 1.3.3 I had many unlabeled > peaks and there was not any problem running relax. Do I need to remove > these lines from the xpk in order to get relax working now? My problem > is that relax seems to abort and I do not get any of the relaxation > data output, just blank files. > > On Wed, Mar 9, 2011 at 5:53 AM, Edward d'Auvergne <[email protected]> > wrote: >> Hi, >> >> Unfortunately this print out information is not enough for me to >> determine what the problem is. The problem could be earlier when you >> read in the sequence. If you could submit a bug report, that would be >> much appreciated (https://gna.org/bugs/?func=additem&group=relax). If >> you could include the full print out from relax, the information you >> get from typing 'relax --info', your script, the sequence file, and >> the 500.xpk file, it would be much appreciated and I should be able to >> then fix the problem in a few minutes. If you would like to keep the >> data confidential, you could remove all but the first 2 peaks from the >> 500.xpk file (and the sequence file), and even randomise the value of >> the peak height. Essentially if I have a tiny randomised data set and >> relax script which demonstrates the bug, I would add this to the relax >> test suite. That will allow me to debug it in a few minutes and also >> to ensure that this data will be readable for the lifetime of relax. >> >> Cheers, >> >> Edward >> >> >> >> On 8 March 2011 21:59, Elio Cino <[email protected]> wrote: >>> Hello. I have not used relax in a while and upgraded to the latest >>> 1.3.10 before doing my curve fitting. I am having a problem with the >>> sample script and have pasted a bit out the output below. I am not >>> sure what is going on here. Any help is appreciated. Thanks. >>> >>> Opening the file '500.xpk' for reading. >>> NMRView formatted data file. >>> >>> Number of header lines: 6 >>> Using peak heights. >>> RelaxWarning: Cannot find the spin :@ within the sequence. >>> RelaxWarning: Cannot find the spin :@ within the sequence. >>> RelaxWarning: Cannot find the spin :@ within the sequence. >>> >>> >>> -- >>> Elio Cino >>> >>> _______________________________________________ >>> relax (http://nmr-relax.com) >>> >>> This is the relax-users mailing list >>> [email protected] >>> >>> 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 >>> >> > > > > -- > Elio Cino > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] 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
