FIG. 7.

Effect of diffusion anisotropy on committors and free energy barriers extracted by committor inversion. (a) Free energy surfaces and corresponding full committor $\varphi \left(q,x\right)$ calculated for different diffusion anisotropies D_q/D_x and increasing values of the molecular barrier height ($\mathrm{\Delta }{G}_o^{‡}=$ 3, 8.1, and 16 k_BT, from left to right) with κ_l = 2.6 k_BT/[q]² in each case. Isolines of the free energy surfaces are shown as black solid lines separated by 1 k_BT. Isolines of the committor corresponding to 0.2, 0.5, and 0.8 (from top-right to bottom-left) are shown as colored solid lines. (b) Corresponding observed committor $\varphi \left(q\right)$ as a function of diffusion anisotropy D_q/D_x. (c) Barrier G_CI(q) obtained by inversion of the observed committors shown in (b). The hidden molecular barrier G₀ is reported as a gray solid line. In each panel of (c), free energies are measured in units of the corresponding value of $\mathrm{\Delta }{G}_0^{‡}$. Color code for diffusion anisotropy D_q/D_x: 10 orange, 1 red, 0.1 purple, and 0.01 blue. In the rightmost panel, the curves for G_CI(q) are superimposed.