Molecular Dynamics Simulation

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

General textbooks

M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1990.
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K. Binder, The Monte Carlo Method in Condensed Matter Physics, Springer-Verlag, Berlin, 1992.
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G. Ciccotti, D. Frenkel, I. R. McDonald, Simulation of Liquids and Solids: Molecular Dynamics and Monte Carlo Methods in Statistical Mechanics, North-Holland, Amsterdam, 1987.
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D. J. Evans, G. P. Morriss, Statistical Mechanics of Non-Equilibrium Liquids, Academic Press, London, 1990.
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D. Frenkel, B. Smit, Understanding Molecular Simulation — From Algorithms to Application, Academic Press, San Diego, 2002.
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K. E. Gubbins, N. Quirke (Eds), Molecular Simulation and Industrial Applications. Methods, Examples and Properties, Gordon and Breach, Amsterdam, 1996.
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J. M. Haile, Molecular Dynamics Simulation: Elementary Methods, Wiley, New York, 1992.
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D. M. Heyes, The Liquid State: Applications of Molecular Simulation, Wiley, Chichester, 1998.
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W. G. Hoover, Computational Statistical Mechanics, Elsevier, Amsterdam, 1991.
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G. C. Maitland, M. Rigby, E. B. Smith, W. A. Wakeham, Intermolecular Forces: Their Origin and Determination, Clarendon Press, Oxford, 1981.
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D. C. Rapaport, The Art of Molecular Dynamics Simulation, Cambridge University Press, Cambridge, 1995.
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R. J. Sadus, Molecular Simulation of Fluids — Theory, Algorithms and Object-Orientation, Elsevier, Amsterdam, 1999.
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M. Schoen, Computer Simulation of Condensed Phases in Complex Geometries, Springer-Verlag, Berlin, 1993.
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F. Vesely, Computational Physics. An Introduction, Kluwer Academic/Plenum Publishers, New York - London, 2001.
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Selected Articles

Web resources (as of 2004):

Specific references

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Molecular Dynamics Simulation

Abstract

General textbooks

Selected Articles

Web resources (as of 2004):

Specific references

Further Reading

References

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Molecular Dynamics Simulation

Abstract

General textbooks

Selected Articles

Web resources (as of 2004):

Specific references

Further Reading

References

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