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From Quantum Theory to Computational Chemistry. A Brief Account of Developments Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”

verfasst von : Chris Lorenz, Nikos L Doltsinis

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer Netherlands

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Abstract

This chapter provides an overview of different hierarchical levels of molecular dynamics (MD) simulations spanning a wide range of time and length scales – from first principles approaches via classical atomistic methods to coarse graining techniques. The theoretical background of the most widely used methods and algorithms is briefly reviewed and practical instructions are given on the choice of input parameters for an actual computer simulation. In addition, important postprocessing procedures such as data analysis and visualization are discussed.

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Vorheriges Kapitel Intermolecular Interactions
Nächstes Kapitel Statistical Mechanics of Force-Induced Transitions of Biopolymers
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Metadaten
Titel
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
verfasst von
Chris Lorenz
Nikos L Doltsinis
Copyright-Jahr
2012
Verlag
Springer Netherlands
Buch
Handbook of Computational Chemistry

Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-94-007-0711-5_7

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