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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7 April 2018
Research Article|
April 02 2018
Committor of elementary reactions on multistate systems
Péter Király;
Péter Király
Institute of Chemistry, Eötvös Loránd University
, Pázmány s. 1/a, H-1117 Budapest, Hungary
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Dóra Judit Kiss;
Dóra Judit Kiss
Institute of Chemistry, Eötvös Loránd University
, Pázmány s. 1/a, H-1117 Budapest, Hungary
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Gergely Tóth
Gergely Tóth
a)
Institute of Chemistry, Eötvös Loránd University
, Pázmány s. 1/a, H-1117 Budapest, Hungary
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a)
Author to whom correspondence should be addressed: toth@chem.elte.hu
J. Chem. Phys. 148, 134107 (2018)
Article history
Received:
September 29 2017
Accepted:
March 15 2018
Citation
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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