Abstract
Molecular dynamics is a method for simulating the movement of atoms and molecules. It is now widely used to investigate condensed-phase systems, such as solutions, macromolecules, colloids, and inorganic molecules.
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Suggested Readings
Allen, M. P., and D. J. Tildesley, Computer Simulation of Liquids. Oxford Univ. Press, Oxford, 1989. This text is an introduction and practical guide to the molecular dynamics and Monte Carlo techniques used in the computer simulation of liquids. The text also deals with aspects of writing efficient programs and analyzing the results.
Gunsteren, W. F., and H. J. Berendsen, Angew. Chem. Int. Ed. 29, 992–1023 (1990). Provides a good overview of methods.
Haile, J. M., Molecular Dynamics Simulation: Elementary Methods. Wiley, New York, 1997. This is an introductory text on how molecular dynamics simulations work and how to simulate molecules using a computer.
Karplus, M., and G. A. Petsko, Nature 347, 631–639 (1990). This is a simple introductory text to show the basics and capabilities.
Leach, A. R., Molecular Modelling. Longman Ltd, Singapore, 1996. This book discusses the methods of molecular dynamics simulation in a simple and understandable form.
Rapaport, D. C., The Art of Molecular Dynamics Simulations. Cambridge Univ. Press, Cambridge, 1997. This book discusses molecular dynamics from simple systems and fluids through rigid and flexible molecules to nonequilibrium processes.
Zewail, A. H., J. Phys. Chem. 100, 12701–12724 (1996). This is an excellent review article about the recent progress and perspectives of the experimental side.
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© 1999 Springer Science+Business Media New York
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Veszprémi, T., Fehér, M. (1999). Molecular Dynamics Simulations. In: Quantum Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4189-9_16
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DOI: https://doi.org/10.1007/978-1-4615-4189-9_16
Publisher Name: Springer, Boston, MA
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