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

Xiaoliang Qian; Tamar Schlick

doi:10.1063/1.1458542

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

Xiaoliang Qian, Tamar Schlick

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	5971-5983
Number of pages	13
Journal	Journal of Chemical Physics
Volume	116
Issue number	14
DOIs	https://doi.org/10.1063/1.1458542
State	Published - Apr 8 2002

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1458542

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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.",

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

Abstract

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