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 <goelanupam@xxxxxxxxx> 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
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Re: XH bond orientation