Thermostat Algorithms for Molecular Dynamics Simulations

Molecular dynamics simulations rely on integrating the classical (Newtonian) equations of motion for a molecular system and thus, sample a microcanonical (constant- energy) ensemble by default. However, for compatibility with experiment, it is often desirable to sample configurations from a canonical (constant-temperature) ensemble instead. A modi- fication of the basic molecular dynamics scheme with the purpose of maintaining the temper- ature constant (on average) is called a thermostat algorithm. The present article reviews the various thermostat algorithms proposed to date, their physical basis, their advantages and their shortcomings.