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 modification of the basic molecular dynamics scheme with the purpose of maintaining the temperature 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.
Computer simulation, Molecular dynamics, Canonical ensemble, Thermostat algorithm
KeywordsChem Phys Canonical Ensemble Microcanonical Ensemble Stochastic Force Canonical Distribution
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