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

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15

Time-dependent phenomena

15.1 Introduction

Practically all the simulations described so far have involved systems that are either in equilibrium or in some time-independent stationary state; while individual results are subject to fluctuation, it is the well-defined averages over sufficiently long time intervals that are of interest. In this chapter we extend the MD approach to a class of problem in which the behavior is not only time dependent, but the properties themselves are also spatially dependent in ways that are not always predictable. The analysis of the behavior of such systems cannot be carried out following the methods described earlier, which were generally based on the evaluation of system-wide averages or correlations, and one ...

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