Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems

Katie A. Maerzke*, Lili Gai, Peter T. Cummings, Clare McCabe

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Configurational-bias Monte Carlo has been incorporated into the Wang-Landau method. Although the Wang-Landau algorithm enables the calculation of the complete density of states, its applicability to continuous molecular systems has been limited to simple models. With the inclusion of more advanced sampling techniques, such as configurational-bias, the Wang-Landau method can be used to simulate complex chemical systems. The accuracy and efficiency of the method is assessed using as a test case systems of linear alkanes represented by a united-atom model. With strict convergence criteria, the density of states derived from the Wang-Landau algorithm yields the correct heat capacity when compared to conventional Boltzmann sampling simulations.

Original languageEnglish
Article number204105
JournalJournal of Chemical Physics
Volume137
Issue number20
DOIs
Publication statusPublished - 28 Nov 2012

ASJC Scopus subject areas

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

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