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Trends in Molecular Dynamics Simulation Technique

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Frontiers of Chemical Dynamics

Part of the book series: NATO ASI Series ((ASIC,volume 470))

Abstract

The molecular dynamics (MD) simulation method is one of the typical statistical mechanical computer simulation techniques employed in the theoretical study of many-particle systems. The behavior of a macroscopic system, consisting of a large number of interacting particles, is usually too complicated for an analytical statistical-mechanical treatment. Computer simulations have become a valuable tool for studying structural and dynamical equilibrium and nonequilibrium properties of chemical systems. The dynamics simulation technique aims at reflecting the interaction within real systems in a mathematical model. Based on this model the time evolution of the particles is then numerically calculated using classical or quantum-mechanical methods. Results are obtained by observing and evaluating this evolution; hence the simulation technique is in principle an experimental discipline. The outcome of these computer experiments is statistically analyzed, thus giving the relevant statistical-mechanical quantities for characterizing the system. The calculated observables can be directly related to real experiments (in the case where the model scenario closely corresponds to reality) and to the results from analytic theory or simulations with reduced complexity (in the case where the model scenario was generated in order to study the systematic response of the system to changes of individual control parameters). This interplay is schematically shown in Fig. 1.

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Author information

Author notes

  1. S. M. Kast

    Present address: Dept. of Chemistry, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois, 60637, USA

  2. S. Reiling

    Present address: Laboratoire de Spectroscopie Moléculaire et Cristalline, Université de Bordeaux I, 351 Cours de la Libération, F-33405, Talence Cedex, France

Authors and Affiliations

  1. Institut für Physikalische Chemie and Darmstädter Zentrum für wissenschaftliches Rechnen, Technische Hochschule Darmstadt, Petersenstraße 20, D-64287, Darmstadt, Germany

    J. Brickmann, S. M. Kast, H. Vollhardt & S. Reiling

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  1. J. Brickmann
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  2. S. M. Kast
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  3. H. Vollhardt
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  4. S. Reiling
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Editors and Affiliations

  1. Chemistry Department, Middle East Technical University, 06531, Ankara, Turkey

    Ersin Yurtsever

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Brickmann, J., Kast, S.M., Vollhardt, H., Reiling, S. (1995). Trends in Molecular Dynamics Simulation Technique. In: Yurtsever, E. (eds) Frontiers of Chemical Dynamics. NATO ASI Series, vol 470. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0345-9_10

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  • DOI: https://doi.org/10.1007/978-94-011-0345-9_10

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