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

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4

Equilibrium properties of simple fluids

4.1 Introduction

In this chapter we examine the behavior of systems in equilibrium; in particular, we focus on measurements of thermodynamic properties and studies of spatial structure and organization. The treatment of properties associated with the motion of atoms – the dynamical behavior – forms the subject of Chapter 5.

While basic MD simulation methods – formulating and solving the equations of motion – fall into a comparatively limited number of categories, a wide range of techniques is used to analyze the results. Rarely is the wealth of detail embodied in the atomic or molecular trajectories of particular interest in itself, and the issue is how to extract meaningful information from this vast ...

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