✦ LIBER ✦

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

✍ Scribed by Wataru Shinoda; Takashi Fukada; Susumu Okazaki; Isao Okada

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 340 KB
Volume: 232
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01352-v

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✦ Synopsis

A dipalmitoylphosphatidylcholine (DPPC) bilayer could successfully be simulated in the Nosr-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.