Yes, I want to look at all the different models - sphere/ellipsoid/prolate etc. to see how S2 values differ. I've got two proteins - one of which is a mutant of another (only a few residues mutated), but they came out with different models, one with ellipsoid and one with prolate. When I compared the S2 values for the two, one was about 0.5 different on every value (the prolate model was completely off). When looking at the spherical model it is much closer to what is expected. (I have four homologous proteins and all are very similar except this prolate model, so I can't work out why this is so different and I can't work out why it has been chosen with such strange S2 values. I wanted to compare all four spherical models instead of using anisotropic ones. I have worked out how to do this, but unfortunately, I think S2 error and Rex error is calculated right at the end in the 'final' round as I can't seem to extract this from 'opt' folders in the final round of 'sphere' or 'prolate' for example.
Any ideas? Is error calculated in each round, or is it calculated right at the end and therefore impossible to collect for individual 'sphere'/'prolate' etc. that haven't been chosen? Maddy ---------------------------- Original Message ---------------------------- Subject: Re: Extracting results - eg sphere From: "Edward d'Auvergne" <[email protected]> Date: Tue, June 14, 2011 10:17 am To: "Maddy Strickland" <[email protected]> "Michael Bieri" <[email protected]> Cc: [email protected] -------------------------------------------------------------------------- Hi Maddy, It should be possible, but you may have to manually modify your extraction scripts. All of the results files are saved, so all of the data is there. I'm assuming you'd like to compare the different diffusion tensor results, is that correct? You will need to choose which file you look at. Just look through the directories and pick the final round for each tensor, and go into the 'opt' directory. The results.bz2 file in that directory will be the one you want. Maybe Michael can help with the modification of his script, if you are having troubles. Regards, Edward On 9 June 2011 13:03, Maddy Strickland <[email protected]> wrote: > Hello everyone, > > I was wondering if there was a way to extract results, say just from the > spherical folder or just from the ellipsoid folder for example, displayed > as s2.txt, rex.txt etc. like with the final data extraction script, but > for a different model than is selected by the program? > > > Madeleine Strickland > > MCJC Group > N317, School of Chemistry, Bristol University > > > _______________________________________________ > 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 > Madeleine Strickland MCJC Group N317, School of Chemistry, Bristol University _______________________________________________ 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
