Hi, I'll shift the discussions to the mailing list now. Please see below:
> Thank you for the workaround! Is this fix already in the SVN now? Yes. You will have to do the standard 'svn co http://svn.gna.org/svn/relax/trunk relax-trunk' or 'svn up', or wait for relax 3.0.1 to be released. > It's a shame that AMBERs "reduce" generates faulty files. I actually liked > using it because it makes a few little adjustments after adding the hydrogens. > But if this gives me de facto corrupted files I maybe just should use the > attach_protons function of relax! Note these are not equivalent. The relax attach_protons function does not create atomic coordinates for the new protons whereas AMBER's does. This means that you cannot use it for the spheroidal or ellipsoidal diffusion tensors in a model-free analysis. You should understand how AMBER places these protons and how other programs do this too. I hope that one day relax will be able to do this, but that will require a volunteer to add the algorithm. > Probably the conformational differences are too small to make a real > difference in the subsequent MF analysis, given how large the actual errors of > my rates etc actually are. I will look into this and if there's any > difference, report back here. I unfortunately don't understand what this means. But if you mean bond vector orientations, the relaxation rates are highly sensitive to these even with low levels of anisotropy. Regards, Edward _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
