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7.1 NVT and NVE Molecular Dynamics

Initially (around 1980) stochastic procedures were used, in which the particle velocities were regularly reset to random values picked from the appropriate Maxwell-Boltzmann distribution. [Andersen 1980, Heyes 1983]

Later, deterministic and even reversible equations of motion were developed that nevertheless serve to roam phase space in a more or less ``canonical'' manner. These are known as Gaussian and Nose-Hoover dynamics, respectively.

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F. J. Vesely / University of Vienna