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Stochastic molecular dynamics: A combined Monte Carlo and molecular dynamics technique for isothermal simulations
 

Summary: Stochastic molecular dynamics: A combined Monte Carlo and molecular
dynamics technique for isothermal simulations
Phil Attard
Ian Wark Research Institute, University of South Australia, Mawson Lakes, SA 5095 Australia
Received 24 January 2002; accepted 21 March 2002
A hybrid Monte Carlo molecular dynamics technique is developed that gives equations of motion
for an isothermal system. Test results for a Lennard-Jones fluid are shown to be in good agreement
with the known equation of state. The physical interpretation of the procedure and the extension to
isothermal­isobaric systems is also discussed. © 2002 American Institute of Physics.
DOI: 10.1063/1.1478057
I. INTRODUCTION
Each of the two main simulation techniques--Monte
Carlo and molecular dynamics--has their own advantage.
The molecular dynamics method can be used for time-
dependent phenomena because it solves the equations of mo-
tion along a trajectory. In contrast the Monte Carlo method
generates a sequence of states that yields the desired prob-
ability distribution, and while this precludes the study of dy-
namics, it does allow the trajectory to be optimized to cover
the important states of the system in an efficient manner. In

  

Source: Attard, Phil - School of Chemistry, University of Sydney

 

Collections: Chemistry