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First Passage Time Boxed Molecular Dynamics

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If you have a question about this talk, please contact Dr. Judith B. Rommel.

This work presents a new method for calculating the rate constants for configurational transitions described in terms of a master equation. The method is based on constraining molecular dynamics simulations to boxes in configuration space. The theoretical justification of the method is based on the concept of the mean first passage times rather than the reactive flux, so the exact classical rate constants can be calculated even for systems with non-exponential distributions of first passage times. The efficiency and correctness of the method is demonstrated for toy models and small clusters of Lennard-Jones particles.

This talk is part of the Theoretical Chemistry Informal Seminars series.

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