Asphericity Parameter [1]
The asphericity parameter \(b\) measures how far the structure deviates from a sphere. Values close to zero indicate a near-spherical shape.
Definition
It is defined as
\[b = \lambda_1 - \frac{1}{2}(\lambda_2 + \lambda_3)\]
where \(\lambda_1 \ge \lambda_2 \ge \lambda_3\) are the eigenvalues of the radius of gyration tensor.
Command line
-as--asphericityParameterCalculate \(b\). Optionally provide an output filename.
Default: asphericityParameter.csv
Example
MakroLyzer -xyz polymer.xyz -as myAsphericityOutput.csv
Output
The output file contains one row per frame:
Column |
Description |
|---|---|
Frame |
Frame index in the trajectory |
Asphericity Parameter (b) |
Asphericity value for the full graph |