Molecular Dynamics: Further Topics

Tamar Schlick

doi:10.1007/978-1-4419-6351-2_14

Molecular Dynamics: Further Topics

Tamar Schlick

Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Abstract

In this chapter we survey more advanced aspects of integration approaches for biomolecular dynamics that are suitable for students interested in the mathematical issues of numerical schemes. We begin in Section 14.2 by introducing symplectic integrators in terms of an effective rotation in phase space and illustrate basic concepts by simple harmonic analysis.

Original language	English (US)
Title of host publication	Interdisciplinary Applied Mathematics
Publisher	Springer Nature
Pages	463-517
Number of pages	55
DOIs	https://doi.org/10.1007/978-1-4419-6351-2_14
State	Published - 2010

Publication series

Name	Interdisciplinary Applied Mathematics
Volume	21
ISSN (Print)	0939-6047
ISSN (Electronic)	2196-9973

Keywords

Brownian Dynamics
Random Force
Resonance Artifact
Symplectic Integrator
Umbrella Sampling

ASJC Scopus subject areas

Applied Mathematics
Computational Mathematics
Computational Theory and Mathematics
Management Science and Operations Research

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10.1007/978-1-4419-6351-2_14

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Molecular Dynamics: Further Topics

Abstract

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