Figure 3.

EDS parameter evolution during the automated search. a) For KGK‐H2O ↔ KGK‐Dummy, convergence was reached just before 20 ns simulation time. b) For KGK‐Dummy ↔ KAK‐H2O, convergence was not reached within 100 ns. White background areas signify that the reference state currently samples state A, gray areas signify state B. Both panels show a total of about 12,000 transitions. Note that, especially for panel a, most of the transitions have a lifetime below the resolution of this figure, and that, especially for panel b, many of the sampled configurations are not actually relevant to the end state they are attributed to. [Color figure can be viewed at http://wileyonlinelibrary.com]