Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Adv. Polym. Sci. (2005) 173:105149 DOI:10.1007/b99427
 

Summary: Adv. Polym. Sci. (2005) 173:105­149
DOI:10.1007/b99427
© Springer-Verlag Berlin Heidelberg 2005
Thermostat Algorithms for Molecular Dynamics
Simulations
Philippe H. Hünenberger
Laboratorium für Physikalische Chemie, ETH Zürich, CH-8093 Zürich, Switzerland
phil@igc.phys.chem.ethz.ch
Abstract 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.
Keywords Computer simulation, Molecular dynamics, Canonical ensemble, Thermostat al-
gorithm
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
2 Ensembles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics