Inertial likelihood maximization for reaction coordinates with high transmission coefficients

Research output: Contribution to journalArticlepeer-review

Abstract

For bilinearly coupled oscillator models, we examine the statistical relationship between transmission coefficients and committor distribution variances for reaction coordinates obtained by likelihood maximization. Transmission coefficients usually but not always increase as committor distributions narrow for the original version of likelihood maximization. We propose a new inertial version of likelihood maximization that uses velocity information to optimize purely configuration dependent coordinates. The coordinates from inertial likelihood maximization have higher transmission coefficients than coordinates from the original likelihood maximization procedure. Inertial likelihood maximization should be useful for understanding mechanisms of inertial reactions from atomistic simulations.

Original languageEnglish (US)
Pages (from-to)248-253
Number of pages6
JournalChemical Physics Letters
Volume554
DOIs
StatePublished - Dec 3 2012
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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