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Adaptive integration of molecular dynamics
Author(s) -
Horenko Illia,
Weiser Martin
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10335
Subject(s) - discretization , computer science , estimator , context (archaeology) , phase space , gaussian , molecular dynamics , numerical integration , statistical physics , dynamics (music) , mathematics , propagation of uncertainty , algorithm , physics , mathematical analysis , quantum mechanics , paleontology , statistics , acoustics , biology
Abstract This article presents a particle method framework for simulating molecular dynamics. For time integration, the implicit trapezoidal rule is employed, where an explicit predictor enables large time steps. Error estimators for both the temporal and spatial discretization are advocated, and facilitate a fully adaptive propagation. The framework is developed and exemplified in the context of the classical Liouville equation, where Gaussian phase‐space packets are used as particles. Simplified variants are discussed briefly. The concept is illustrated by numerical examples for one‐dimensional dynamics in double well potential. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1921–1929, 2003