Research article: A simple and effective verlet-type algorithm for simulating langevin dynamics

Niels Grønbech-Jensen, Oded Farago

Research output: Contribution to journalArticlepeer-review

146 Scopus citations

Abstract

We present a revision to the well known Störmer-Verlet algorithm for simulating second order differential equations. The revision addresses the inclusion of linear friction with associated stochastic noise, and we analytically demonstrate that the new algorithm correctly reproduces diffusive behaviour of a particle in a flat potential. For a harmonic oscillator, our algorithm provides the exact Boltzmann distribution for any value of damping, frequency and time step for both underdamped and overdamped behaviour within the usual stability limit of the Verlet algorithm. Given the structure and simplicity of the method, we conclude that this approach can trivially be adapted for contemporary applications, including molecular dynamics with extensions such as molecular constraints.

Original languageEnglish
Pages (from-to)983-991
Number of pages9
JournalMolecular Physics
Volume111
Issue number8
DOIs
StatePublished - 20 Feb 2013

Keywords

  • Computational statistical mechanics
  • Molecular dynamics
  • Simulating Langevin equations
  • Störmer-Verlet algorithms

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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