Molecular dynamics simulation of the dipalmitoylphosphatidylcholine (DPPC) lipid bilayer in the fluid phase using the Nosé-Parrinello-Rahman NPT ensemble

Wataru Shinoda, Takashi Fukada, Susumu Okazaki, Isao Okada

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

A dipalmitoylphosphatidylcholine (DPPC) bilayer could successfully be simulated in the Nosé-Parrinello-Rahman NPT ensemble from an arbitrarily generated crystal-like initial configuration. The initial condition dependence may be small and various artefacts, which were found in molecular dynamics calculations with rectangular cells, could be avoided.

Original languageEnglish
Pages (from-to)308-312
Number of pages5
JournalChemical Physics Letters
Volume232
Issue number3
DOIs
Publication statusPublished - Jan 13 1995
Externally publishedYes

ASJC Scopus subject areas

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

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