Difference between revisions of "Relax 1.0.2"
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This release corresponds to many changes to the Brownian rotational diffusion tensor. | This release corresponds to many changes to the Brownian rotational diffusion tensor. | ||
| − | It includes the shift to the geometric parameters | + | It includes the shift to the geometric parameters: |
| − | + | * D<sub>iso</sub> = 1/3 (D<sub>x</sub> + D<sub>y</sub> + D<sub>z</sub>), | |
| − | + | * D<sub>a</sub> = D<sub>z</sub> - 1/2(D<sub>x</sub> + D<sub>y</sub>), | |
| − | + | * D<sub>r</sub> = D<sub>y</sub> - D<sub>x</sub> / 2D<sub>a</sub>. | |
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. | ||
Revision as of 22:01, 6 September 2014
Description
This release corresponds to many changes to the Brownian rotational diffusion tensor.
It includes the shift to the geometric parameters:
- Diso = 1/3 (Dx + Dy + Dz),
- Da = Dz - 1/2(Dx + Dy),
- Dr = Dy - Dx / 2Da.
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.
