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Molecular Dynamics Simulation

  1. Philippe A. Bopp1,
  2. Jörn B. Buhn2,
  3. Manfred J. Hampe3

Published Online: 15 AUG 2004

DOI: 10.1002/14356007.i16_i01

Ullmann's Encyclopedia of Industrial Chemistry

Ullmann's Encyclopedia of Industrial Chemistry

How to Cite

Bopp, P. A., Buhn, J. B. and Hampe, M. J. 2004. Molecular Dynamics Simulation. Ullmann's Encyclopedia of Industrial Chemistry. .

Author Information

  1. 1

    Université Bordeaux I, France

  2. 2

    Technische Universität Darmstadt, Darmstadt, Germany

  3. 3

    Technische Universität Darmstadt, Darmstadt, Germany

Publication History

  1. Published Online: 15 AUG 2004

Abstract

The article contains sections titled:

1.Introduction
2.Fundamental Approximations
3.Interaction Models
3.1.Intramolecular Interactions
3.2.Intermolecular Interactions
3.2.1.Pair Potentials
3.2.2.Three-Body and Higher Order Intermolecular Potentials
3.3.Example: Intermolecular Potentials for an Aqueous Salt Solution
3.4.Data for Interaction Models
4.Approximations for the Simulations
5.Constructing the Ensemble
5.1.Method
5.2.Setting up a Simulation
6.Obtaining Results
6.1.Simple Averages
6.2.Time-Correlation Functions
7.Examples
8.Applications