relax 1.0.2
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.
Links
For reference, the following links are also part of the announcement for this release:
Announcements
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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.