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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 8.

Figure 8

Probability density functions of twist in the G4A5 and C3G4 steps from the KCl_Dg simulation. Twist of G4A5 (left, red line) is moderately anharmonic but can be decomposed into harmonic (Gaussian) contributions corresponding to the BI/BI and BI/BII states of the step. Twist of C3G4 in the BI/BI state (right, green line) is still anharmonic but can be further decomposed into harmonic contributions depending on the BI or BII state of the G4–A5 backbone fragment in the 3′ neighboring step. The BII/BII states are rare in all cases and contribute negligibly to the decomposition. Other coordinates in this and the other simulations either show analogous decomposable anharmonic behavior or are harmonic. Only the WW end states are considered; the TT state distributions are very similar.