In our study, we extend the committor concept on multi-minima systems, where more than one reaction may proceed, but the feasible data evaluation needs the projection onto partial reactions. The elementary reaction committor and the corresponding probability density of the reactive trajectories are defined and calculated on a three-hole two-dimensional model system explored by single-particle Langevin dynamics. We propose a method to visualize more elementary reaction committor functions or probability densities of reactive trajectories on a single plot that helps to identify the most important reaction channels and the nonreactive domains simultaneously. We suggest a weighting for the energy-committor plots that correctly shows the limits of both the minimal energy path and the average energy concepts. The methods also performed well on the analysis of molecular dynamics trajectories of 2-chlorobutane, where an elementary reaction committor, the probability densities, the potential energy/committor, and the free-energy/committor curves are presented.
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Research Article| April 02 2018
Committor of elementary reactions on multistate systems
Dóra Judit Kiss;
Péter Király, Dóra Judit Kiss, Gergely Tóth; Committor of elementary reactions on multistate systems. J. Chem. Phys. 7 April 2018; 148 (13): 134107. https://doi.org/10.1063/1.5007032
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