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. Author manuscript; available in PMC: 2014 Jan 1.
Published in final edited form as: J Chem Theory Comput. 2012 Oct 23;9(1):707–721. doi: 10.1021/ct300671y

Figure 13.

Figure 13

Scalar products between eigenvectors of the stiffness matrices. Absolute values of the scalar products are shown. On the left, the stiffness matrix eigenvectors for the KCl_Dg trajectory are compared to those for its first half. The vectors are shown in the order of increasing eigenvalues. If the two ensembles were identical, there would be just ones on the diagonal and zeros elsewhere. It is indeed almost the case, with the exception of several swapped modes having entries close to one next to the main diagonal and close to zero on the diagonal. The comparison of the KCl_Dg and Na_Bsc simulations (right) shows most nonzero entries within a narrow band around the diagonal, indicating that the modes are similar but not identical. Only the WW state is considered throughout; analogous data for the TT state are in Figure S7.