Abstract
In molecular simulations of complex systems with many degrees of freedom, conventional Monte Carlo and molecular dynamics simulations in canonical ensemble or isobaric-isothermal ensemble suffer from a great difficulty, in which simulations tend to get trapped in states of energy local minima. A simulation in generalized ensemble performs a random walk in specified variables and overcomes this difficulty. In this chapter, we review the generalized-ensemble algorithms. Replica-exchange method, multicanonical algorithm, and their extensions are described. Some simulation results based on these generalized-ensemble algorithms are also presented.
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