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

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19

The future

19.1 Role of simulation

Computer simulation in general, and molecular dynamics in particular, represent a new scientific methodology. Instead of adopting the traditional theoretical practice of constructing layer upon layer of assumption and approximation, this modern alternative attacks the original problem in all its detail. Unfortunately, phenomena that are primarily quantum mechanical in nature still present conceptual and technical obstacles, but, insofar as classical problems are concerned, the simulational approach is advancing as rapidly as computer technology permits. For this class of problem, the limits of what can be achieved remain well beyond the horizon.

Theoretical breakthroughs involve both new concepts and the ...

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