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Introduction of frame ordering
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Contents
Index
The ordering of frames
Subsections
Introduction of frame ordering
Tensors of frame ordering
Ln
3+
aligned RDC and PCS data
Frame order theory
Frame order introduction
The ordering of a vector
The ordering of a frame
The fourth rank identity matrices
Tensor power of the frame order
The frame order motional eigenframe
Rotation to the average position frame of the rigid body
Frame order and the alignment tensor
The RDC and PCS
The RDC
The PCS
Alignment tensor reduction
The alignment tensor is the anisotropic part of a frame order matrix
Single pivoted motions
Atomic level mechanics of the single pivot
PCS and single pivoted motions
Double pivoted motions
Atomic level mechanics of the double pivot
PCS and double pivoted motions
Frame order in rotational Brownian diffusion and NMR relaxation
Free ellipsoidal Brownian diffusion
NMR relaxation
Frame order modelling
Rigid body motions for a two domain system
Ball and socket joint
Tilt and torsion angles from robotics
Modelling torsion
Modelling tilt
Model list
Frame order axis permutations
Linear constraints for the frame order models
Computation time and the numerical integration of the PCS
Numerical integration techniques
Monte Carlo numerical integration
Quasi-random numerical integration - Sobol' point sequence
Oversampling the Sobol' sequence points
Parallelization and running on a cluster
Frame order model nesting
Model categories
No torsion
Restricted torsion
Free rotors
Multiple torsion angles
Parameter categories
Average domain position
The motional eigenframe
The rigid body ordering
Frame order parameter nesting in the automated protocol
PCS subset
Optimisation of the frame order models
Low precision grid search
The zooming grid search
The alternating grid search
Zooming precision optimisation
Error analysis
Low precision Monte Carlo simulations
The frame order data analysis
Introduction to frame order data analysis
The N-state model analysis scripts
The frame order analysis scripts
Computation times
The
relax
user manual
(
PDF
), created 2020-08-26.