Adaptive integration of molecular dynamics
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1921-1929, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 15 vom: 30. Nov., Seite 1921-9 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1921-1929, 2003 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 |
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| Beschreibung: | Date Completed 24.03.2004 Date Revised 29.09.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |