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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


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

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Sat Mar 11 09:37:37 PST 1995