Table 4 Dialanine’s ψ transition rates.

From: Convergence and equilibrium in molecular dynamics simulations

Transition type

TB/BT

TM/MT

BM/MB

Transition rate [ns−1]

1/0.9

1/7.5

1/9.9

  1. T (top) stands for the ψ > 112∘ region, B (bottom) for ψ < 32∘, and M for the middle region. XY/YX is the rate for the combined X → Y and Y → X transitions. The bounds of the intervals were chosen so as to cover the three main populated regions in ψ, as observed in the free energy plot in Fig. 1, while keeping a significant amount of events in each of them (not less than 2%). Altering these bounds within reasonable limits does not change the order of magnitude of calculations based on them, shown later.
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