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

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Preface to the first edition

Molecular dynamics simulation provides the methodology for detailed microscopic modeling on the molecular scale. After all, the nature of matter is to be found in the structure and motion of its constituent building blocks, and the dynamics is contained in the solution to the N-body problem. Given that the classical N-body problem lacks a general analytical solution, the only path open is the numerical one. Scientists engaged in studying matter at this level require computational tools to allow them to follow the movement of individual molecules and it is this need that the molecular dynamics approach aims to fulfill.

The all-important question that arises repeatedly in numerous contexts is the relation between the ...

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