Constrained reaction coordinate dynamics for the simulation of rare events

E. A. Carter, Giovanni Ciccotti, James T. Hynes, Raymond Kapral

Research output: Contribution to journalArticle

666 Scopus citations

Abstract

A computationally efficient molecular dynamics method for estimating the rates of rare events that occur by activated processes is described. The system is constrained at "bottleneck" regions on a general many-body reaction coordinate in order to generate a biased configurational distribution. Suitable reweighting of this biased distribution, along with correct momentum distribution sampling, provides a new ensemble, the constrained-reaction-coordinate-dynamics ensemble, with which to study rare events of this type. Applications to chemical reaction rates are made.

Original languageEnglish (US)
Pages (from-to)472-477
Number of pages6
JournalChemical Physics Letters
Volume156
Issue number5
DOIs
StatePublished - Apr 14 1989
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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