next up previous


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.

Subsections
next up previous
F. J. Vesely / University of Vienna