Figure 2.

Two approximations to the χ₁ separatrix, and the equi-committor separatrix for the isomerization reaction of alanine dipeptide, for iso-committor reactant and product surfaces defined in (ϕ, ψ) as depicted in Fig. 3. The free energy contours in intervals of 0.5 kT depicted in gray scale in (ϕ, ψ) obtained from equilibrium simulations are shown as a reference. The dividing surfaces are obtained in the full configuration space and projected into the (ϕ, ψ) coordinate system as selected contours of the average class (the class of a reactant or product sample is −1 or 1, respectively).