Modeling induced polarization with classical Drude oscillators

Theory and molecular dynamics simulation algorithm

Guillaume Lamoureux, Benoît Roux

Research output: Contribution to journalArticle

374 Citations (Scopus)

Abstract

A general polarizable model based on Drude oscillators is presented and demonstrated that the SCF motion of the Drude oscillators can be efficiently and accurately simulated with an extended molecular dynamics simulation procedure keeping the polarization variables at low temperature. This is done by using two separate thermostats for the "atomic" and "dipolar" motions of the polarizable atoms. Tests demonstrated that this is the most advantageous approach for molecular dynamics simulations of polarizable model based on classical Drude oscillators.

Original languageEnglish (US)
Pages (from-to)3025-3039
Number of pages15
JournalJournal of Chemical Physics
Volume119
Issue number6
DOIs
StatePublished - Aug 8 2003
Externally publishedYes

Fingerprint

Molecular dynamics
oscillators
Polarization
molecular dynamics
Thermostats
Computer simulation
polarization
thermostats
simulation
Atoms
self consistent fields
Temperature
atoms

All Science Journal Classification (ASJC) codes

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

Cite this

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Modeling induced polarization with classical Drude oscillators : Theory and molecular dynamics simulation algorithm. / Lamoureux, Guillaume; Roux, Benoît.

In: Journal of Chemical Physics, Vol. 119, No. 6, 08.08.2003, p. 3025-3039.

Research output: Contribution to journalArticle

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