Anisotropy Factor [1]
The anisotropy factor \(\kappa^2\) is an invariant of the radius of gyration tensor G. It is a measure of symmetry and dimensionality of a polymer.
Definition
It is defined as
\[\kappa^2 = 1 - 3 \frac{\lambda_1\lambda_2 + \lambda_2\lambda_3 + \lambda_3\lambda_1}
{(\lambda_1 + \lambda_2 + \lambda_3)^2}\]
where \(\lambda_1 \ge \lambda_2 \ge \lambda_3\) are the eigenvalues of the radius of gyration tensor.
Command Line Input
-af--anisotropyFactorCalculate \(\kappa^2\). Optionally provide an output filename.
Default: anisotropyFactor.csv
Example
MakroLyzer -xyz polymer.xyz -af myAnisotropyOutput.csv
Output
The output file contains one row per frame:
Column |
Description |
|---|---|
Frame |
Frame index in the trajectory |
Anisotropy Factor (\(\kappa^2\)) |
Anisotropy factor for the full graph |