Constant Temperature Molecular Dynamics Methods

How the canonical distribution is realized in simulations based on deterministic dynamical equations is explained in this review. Basic formulations and their recent extensions of two constant temperature molecular dynamics methods; the constraint and the extended system methods, are discussed. In both methods, the canonical distribution is derived analytically as a stationary solution of a generalized Liouville's equation which expresses the conservation of probability in a phase space. In the constraint method, the total kinetic energy of a system is kept to a constant by imposing a constraint

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