Implementation of the bisection sampling method in path integral simulations

Dan Thomas Major, Jiali Gao

Research output: Contribution to journalArticle

49 Scopus citations

Abstract

A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.

Original languageEnglish (US)
Pages (from-to)121-127
Number of pages7
JournalJournal of Molecular Graphics and Modelling
Volume24
Issue number2
DOIs
StatePublished - Oct 1 2005

Keywords

  • Bisection sampling method
  • Path integral simulation
  • Polymer

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