TITLE

Method for accelerating chain folding and mixing

AUTHOR(S)
Liu, Zhihua; Berne, B. J.
PUB. DATE
October 1993
SOURCE
Journal of Chemical Physics;10/15/1993, Vol. 99 Issue 8, p6071
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
An algorithm based on allowing the form of the intermolecular potential to fluctuate is introduced into molecular dynamics and Monte Carlo simulations. It is shown that this method accelerates the approach to equilibrium in frustrated systems. It provides a very useful method for determining all of the local minima in complex systems. Examples are mixing in dense binary liquids and folding of long polymer chains. When this method is combined with umbrella sampling techniques it accelerates the simulations of a wide class of chemically important systems.
ACCESSION #
7649569

 

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