Hi Stefano, Please see below:
> thinking about it, and considering that we erroneously run Relax using the > full PDB for the homodimer but provided only the T1, T2 and NOE data for one > monomer, as output of Dynamics Center, could you tell us how to modify the > .txt files from Dynamics Center so that Relax "thinks" it has a full set of > data for the full homodimer? The PDB that we used has residues already > numbered consecutively from residue 1 to the last residue of the dimer. In this setup, relax will only look at the first monomer. > We really need to change the input files for T1, T2 and NOE in order to > decide which part of the protein we are looking at, but we would like to know > which parts of the output files from DC should be duplicated. If you want and > need it, I can send you the files in a private email to you only. There is no need to send the files. Do you have someone there who knows scripting? One option is to write a script (perl, Python, sed, etc.) which adds 147 to the residue number for all parts of the Bruker DC file. Or maybe using the script at http://thread.gmane.org/gmane.science.nmr.relax.user/1661/focus=1677 to renumber the PDB file will be sufficient. Loading the two molecules into relax and then loading the Bruker DC data might put the data into the spin containers of both molecules, as the residue numbers for both molecules will match. This would have to be very carefully checked as this is completely untested behaviour for relax. You would also need to carefully look at the log messages. If you would like me to make this last option 100% functional for relax, I would recommend creating a support request and attaching your Bruker DC files there - but they must be truncated to 1 or 2 residues. You can randomise the data slightly too for complete secrecy, if you wish. I could then use this and the PDB file to create a relax system test. Having a system test allows me to fix things in relax in ~5 to 10 minutes. The support request creation link is http://gna.org/support/?func=additem&group=relax. 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
