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Finding optimal reaction coordinates and predicting accurate kinetic ratesfor activated processes are two of the foremost challenges of molecularsimulations. We introduce an algorithm that tackles the two problems at once:starting from a limited number of reactive molecular dynamics trajectories(transition paths), we automatically generate with a Monte Carlo approach asequence of different reaction coordinates that progressively reduce thekinetic rate of their projected effective dynamics. Based on a variationalprinciple, the minimal rate accurately approximates the exact one, and itcorresponds to the optimal reaction coordinate. After benchmarking the methodon an analytic double-well system, we apply it to complex atomistic systems:the interaction of carbon nanoparticles of different sizes in water.

Optimal reaction coordinates and kinetic rates from the projected dynamics of transition paths