Hi, The article you reference is a description of the use of the 'full_analysis.py' script distributed with relax. This script implements a new model-free protocol which is described in Chapter 6 of my PhD thesis (http://eprints.infodiv.unimelb.edu.au/archive/00002799/) and which should be published very, very soon. You can use the diffusion tensor(s) from the Tensor program in relax but be careful. As the convention for the spherical and Euler angles used in Tensor are undocumented I was unable to determine, even after asking, what they are. In Tensor I don't know how the symmetries are handled and collapsed, whether 0 degrees for the azimuthal angle and alpha and gamma is along x or y, whether the polar angle and beta range between -pi/2 to pi/2 or between 0 and pi, or whether the Euler angles are in the standard physics z-y-z notation, in the shifted axis system z-y'-z', z-x-z, or roll-pitch-yaw, etc. These are all nicely described on Wikipedia. The point of the new protocol is that the model-free parameters are determined before the global diffusion tensor. This is in contrast to the current procedure where you start with the diffusion tensor then finally find the model-free parameters. Hence the new protocol does not use the initial tensor estimate from Tensor (this is an estimate as many assumptions about the internal motions are made and mobile residues should be filtered out first). Note though that this protocol minimally requires 4 relaxation data sets and optimally 6, hence to use it you cannot avoid collecting at multiple field strengths. I hope this answers you questions. Regards, Edward On Dec 12, 2007 12:51 PM, Douglas Kojetin <douglas.kojetin@xxxxxxxxx> wrote:
Hi, In the following post [https://mail.gna.org/public/relax-users/ 2007-05/msg00009.html], Edward said that relax could be used to estimate the diffusion tensor parameters (instead of using the program Tensor). Does this protocol already exist in the form of a python script? If not, could someone briefly outline the protocol in an email so I can write it myself? Thanks, Doug _______________________________________________ relax (http://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