Published at LXer:

Molecular dynamics computations make up a very large proportion of the computer cycles being used in science today. For those of you who remember chemistry and or thermodynamics, you should recall that all of the calculations you made were based on treating the material in question as a homogeneous mass where each part of the mass simply has the average value of the relevant properties. Under average conditions, this tends be adequate most times. But, more and more scientists were running into conditions that would be on the fringes of where they could apply those types of generalizations.

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