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

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3

Simulating simple systems

3.1 Introduction

In this chapter we focus on a number of techniques used in MD simulation, primarily the methods for computing the interactions and integrating the equations of motion. The goal is to generate the atomic trajectories; subsequent chapters will deal with the all-important question of analyzing this raw ‘experimental’ data. We continue to work with the simplest atomic systems, in other words, with monatomic fluids based on the LJ potential, not only because we want to introduce the methodology gradually, but also because a lot of the actual qualitative (and even quantitative) behavior of many-body systems is already present in this simplest of models. Models of this kind are widely used in MD studies of ...

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