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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 12.

Figure 12

Eigenvalues of the stiffness matrices inferred from the simulations. The initial part of the graph is magnified in the inset. The broken lines indicate values for the two halves of each trajectory. The matrices have been nondimensionalized and scaled (or reduced) as described in the text. The data clearly identify small differences between the simulations: KCl_JC predicts the stiffest oligomer (highest eigenvalues for all modes), followed by KCl_Dg and Na_Bsc. For a given simulation, the stiffness ratio between the softest and the stiffest modes is roughly 1:250. The abrupt change in the slope around mode 65 may be interpreted as a boundary between soft and hard modes. Only the WW end states are considered. Comparison to the TT state data is in Figure S6.