Hi, I'm not exactly sure what the 'dist.py' and 'dist-core.py' scripts are trying to do, but relax is capable of representing bond vectors in a number of ways. For example the sample script 'angles.py' can be used to extract the angle between the XH vector and the unique axis of a prolate or oblate spheroid. It can also produce figure 4 presented in my publication:
d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. J. Biomol. NMR, 40(2), 121-133. (http://dx.doi.org/10.1007/s10858-007-9213-3). Currently this representation can only be produced by the 1.3 relax versions (the SVN repository version specifically). The script to generate this figure is also not in the sample script directory. But it really depends what you are interested in extracting. What do you mean by coordinates of a vector? And what do you mean by angles of a vector? Regards, Edward On Tue, Jul 22, 2008 at 8:12 PM, Anupam <[EMAIL PROTECTED]> wrote: > I am trying to extract the N-H bond orientations for a backbone > dynamics project and trying to extract the NH bond coordinates/angles > using python scripts dist.py and dist-core.py. Is there a set of > directions on how to set them up in order to run? Do they need any > supporting files to be run? > Anupam > > _______________________________________________ > 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 > _______________________________________________ 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
