Constant-temperature molecular dynamics

Abstract

A review is given of how molecular dynamics methods have been modified to perform simulations in the constant-temperature condition. One usually considers a system which is thermally connected with a huge external system (a heat reservoir) to describe a canonical ensemble in statistical mechanics. The way in which this situation is reflected is a key factor for simulations under isothermal conditions. The total kinetic energy is kept to a constant value in constraint methods. In stochastic methods, interactions with a heat bath are treated as random collisions with hypothetical atoms or random forces acting on particles. In the extended-system method, a degree of freedom which mimics a heat bath is introduced, and the total energy of a physical system is allowed to fluctuate.