Difference between revisions of "Relax 1.0.2"
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Numerous bugs in the old correlation time, weights, and direction cosine code have been fixed. A few of these bugs had been fixed previously but those fixes were somehow lost. Two major problems in the calculation of the Hessian of the ellipsoid direction cosines have been fixed and the ellipsoid diffusion tensor now minimises orders of magnitude faster. | Numerous bugs in the old correlation time, weights, and direction cosine code have been fixed. A few of these bugs had been fixed previously but those fixes were somehow lost. Two major problems in the calculation of the Hessian of the ellipsoid direction cosines have been fixed and the ellipsoid diffusion tensor now minimises orders of magnitude faster. | ||
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Revision as of 19:03, 10 September 2014
Description
This release corresponds to many changes to the Brownian rotational diffusion tensor.
It includes the shift to the geometric parameters:
[math] D_{iso} = \frac{1}{3} \left( D_x + D_y + D_z \right), \\ D_a = D_z - \frac{1}{2} \left( D_x + D_y \right) , \\ D_r = D_y - \frac{D_x}{2D_a} . [/math]
Numerous bugs in the old correlation time, weights, and direction cosine code have been fixed. A few of these bugs had been fixed previously but those fixes were somehow lost. Two major problems in the calculation of the Hessian of the ellipsoid direction cosines have been fixed and the ellipsoid diffusion tensor now minimises orders of magnitude faster.
Announcements
If you would like to receive announcements about new relax versions, please subscribe to the relax announcement mailing list. This list only receives ~10 emails per year. It is archived at the SourceForge archives and in The Mail Archive.
See also
- The combined release notes for all relax versions (warning, this is very large).
- The combined release descriptions for all relax versions.
- The combined release metadata for all relax versions.
- The combined release features for all relax versions.
- The combined release changes for all relax versions (warning, this is very large).
- The combined release bugfixes for all relax versions.
- The combined release announcement links for all relax versions.
