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. © Springer-Verlag Berlin Heidelberg 2005.
CITATION STYLE
Hünenberger, P. H. (2005). Advanced Computer Simulation. Advances in Polymer Science, 173, 105–147. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-17144410761&partnerID=tZOtx3y1
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