Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics

Peter Minary, Glenn J. Martyna, Mark E. Tuckerman

Research output: Contribution to journalArticle

Abstract

Novel, new, isokinetic ensemble molecular dynamics algorithms were developed and applied to enhance the efficiency of both biophysical and path integral MD studies. The methods were shown to give enhanced equilibration and sampling efficiency compared to the NHC approach in both path integral MD and biophysical MD calculations.

Original languageEnglish (US)
Pages (from-to)2510-2526
Number of pages17
JournalJournal of Chemical Physics
Volume118
Issue number6
DOIs
StatePublished - Feb 8 2003

ASJC Scopus subject areas

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

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