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The Art of Molecular Dynamics Simulation, Second Edition by D. C. Rapaport

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1

Introduction

1.1 Historical background

The origins of molecular dynamics – MD – are rooted in the atomism of antiquity. The ingredients, while of more recent vintage, are not exactly new. The theoretical underpinnings amount to little more than Newton’s laws of motion. The significance of the solution to the many-body problem was appreciated by Laplace [del51]: ‘Given for one instant an intelligence which could comprehend all the forces by which nature is animated and the respective situation of the beings who compose it – an intelligence sufficiently vast to submit these data to analysis – it would embrace in the same formula the movements of the greatest bodies of the universe and those of the lightest atom; for it, nothing would be uncertain ...

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