The G-JF Thermostat for Accurate Configurational Sampling in Soft-Matter Simulations

Evyatar Arad, Oded Farago, Niels Grønbech-Jensen

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We implement the statistically sound G-JF thermostat for Langevin dynamics simulations into the ESPResSo molecular package for large-scale simulations of soft-matter systems. The implemented integration method is tested against the integrator currently used by the molecular package in simulations of a fluid bilayer membrane. While the latter exhibits deviations in the sampling statistics that increase with the integration time step dt, the former reproduces near-correct configurational statistics for all dt within the stability range of the simulations. We conclude that, with very modest revisions to existing codes, one can significantly improve the performance of statistical sampling using Langevin thermostats.

Original languageEnglish
Pages (from-to)629-635
Number of pages7
JournalIsrael Journal of Chemistry
Volume56
Issue number8
DOIs
StatePublished - 1 Aug 2016

Keywords

  • computational chemistry
  • molecular dynamics
  • simulations
  • soft matter

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