FIG. 7.

One-dimensional free energy profile. Blue and red curves show the profiles calculated with the pfold method by Krivov and Karplus¹⁷: the blue curve is for the reaction coordinate calculated as the sum of distances for eight hydrogen bonds of the upper panel of Fig. 6 (similar to Qi et al.³¹), and the red curve is for g₁ as the reaction coordinate. Green curve is the profile obtained by the summation of the representative points over g₂ and g₃ collective variables.