Efficient multiple-time-step integrators with distance-based force splitting for particle-mesh-Ewald molecular dynamics simulations

Xiaoliang Qian, Tamar Schlick

Research output: Contribution to journalArticle

Abstract

Efficient and versatile multiple-time step/particle-mesh-Ewald protocols were developed based on a smooth switch function to regulate direct and reciprocal-space Ewald term so that the fast component in the reciprocal term is removed. This approach yields improved stability for the medium force, and thus large outer time steps can be used. This stability is demonstrated via long simulations.

Original languageEnglish (US)
Pages (from-to)5971-5983
Number of pages13
JournalJournal of Chemical Physics
Volume116
Issue number14
DOIs
StatePublished - Apr 8 2002

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integrators
Molecular dynamics
mesh
molecular dynamics
Computer simulation
switches
simulation
Switches

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Efficient multiple-time-step integrators with distance-based force splitting for particle-mesh-Ewald molecular dynamics simulations. / Qian, Xiaoliang; Schlick, Tamar.

In: Journal of Chemical Physics, Vol. 116, No. 14, 08.04.2002, p. 5971-5983.

Research output: Contribution to journalArticle

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