FIG. 6.

Asymmetric molecular barriers and free energy profiles extracted by committor inversion. (a) Full two-dimensional committor $\varphi \left(q,x\right)$ for the free energy surfaces G(q, x) with an asymmetric molecular free energy $G_o^{\mathrm{a}\mathrm{s}\mathrm{y}\mathrm{m}}$ [Eq. (13)], κ_l = 2.5 k_BT/[q]², and D_q/D_x = 1. Isolines of the free energy surfaces are shown as black solid lines separated by 1 k_BT. Isolines of the committor are shown as red solid lines. We considered free energy surfaces with a small and a large barrier, left and right, respectively. (b) The observed committor ϕ(q) is obtained by numerically solving Onsager’s equation. ϕ(q) is shown for different linker stiffnesses (1.5, 2.5, and 5.0 k_BT/[q]²). (c) Free energy profiles G_CI(q) extracted by committor inversion. The respective hidden molecular profiles $G_o^{\mathrm{a}\mathrm{s}\mathrm{y}\mathrm{m}}$ are shown as gray solid lines.