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Covariance Analysis

The dynamics covariance statement computes the covariances of the spatial atom displacements of a dynamics trajectory for selected pairs of atoms. The function

$\begin{displaymath} s_{1,2}= {{<x[1]*x[2]>}\over{\sqrt{<x[1]**2><x[2]**2>}}} \end{displaymath}$

(12.1)

is calculated for all atoms #1 in SET1 and #2 in SET2 where $x[\cdot ]$ is the coordinate displacement with respect to the average, and the corresponding covariance matrix is written to a file.

Subsections

Syntax
Example

Xplor-NIH 2025-03-21