Re: Representing the Brownian rotational diffusion tensor in Molmol, etc. -- October 26, 2006 - 06:57

On 10/26/06, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
> During discussions with James Horne, James helped with a lot of
> debugging of relax back in 2004 prior to relax being publicly
> released, a few ideas were raised about how to represent the diffusion
> tensor superimposed onto the 3D molecular structure.  This
> representation would significantly help in the comparison of different
> diffusion tensors.  To compare diffusion tensors, you really need to
> compare the eigenvalues (Dx, Dy, and Dz, or Dpar and Dper).  However
> because the corresponding eigenvectors, the axes of the tensor, may
> not be the same between two tensors (they could be 90 degrees out),
> you really need to orient the diffusion tensor with respect to the
> molecule so that you can compare the correct eigenvalues.  I'll send
> another post with a quick tutorial on diffusion tensors which may help
> if there were parts of this paragraph which didn't make sense.

The Brownian rotational diffusion tensor mini-tutorial was sent to the
relax-users mailing list and is located at
https://mail.gna.org/public/relax-users/2006-10/msg00046.html
(Message-id: <7f080ed10610252120u559799c7yc76ed3d937d4972@xxxxxxxxxxxxxx>).

Edward