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
\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.


Xplor-NIH 2023-11-10