Optimal reduced dimensional representation of classical molecular dynamics

Bijoy K. Dey, H. Rabitz, Attila Askar

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

An optimal reduced space method was presented for capturing the low-frequency motion in classical molecular dynamics calculations. The subspace method was more flexible than the constrained dynamics method. A genetic algorithm was used to identify the subspace. The subspace method automatically identified the important slow structural degrees of freedom.

Original languageEnglish (US)
Pages (from-to)5379-5387
Number of pages9
JournalJournal of Chemical Physics
Volume119
Issue number11
DOIs
StatePublished - Sep 15 2003

All Science Journal Classification (ASJC) codes

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

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