Abstract
The numerical methods of molecular dynamics and Monte Carlo simulations are introduced and methods derived at a level that allows the reader to start own simulations. The calculation of microcanonical thermal properties are discussed for molecular dynamics simulations, and the results are illustrated with examples for the rubber molecule. The Monte Carlo part give a thorough introduction to the generation of random numbers from different distributions which provides the reader with tools for most situations encountered in practice. The chapter includes a presentation of the simulated annealing technique and gives a couple of examples.
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Notes
- 1.
This does not imply that the dynamics is completely random. A group of physics students in the US decided to try to predict the winning number of roulette, based on measured trajectories and on-line computation of the classical dynamics. The story is told in Thomas A. Bass ‘The Newtonian Casino’ (Penguin Press Science).
- 2.
Strictly speaking it does not have to be equal for the two directions, but to avoid unnecessary complications you better adopt this policy of symmetric choice from the start.
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Hansen, K. (2013). Molecular Dynamics and Monte Carlo Simulations. In: Statistical Physics of Nanoparticles in the Gas Phase. Springer Series on Atomic, Optical, and Plasma Physics, vol 73. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5839-1_8
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DOI: https://doi.org/10.1007/978-94-007-5839-1_8
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-007-5838-4
Online ISBN: 978-94-007-5839-1
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