In simulations in materials and biological sciences, one encounters with a great difficulty that conventional simulations will tend to get trapped in states of energy local minima. A simulation in generalized ensemble performs a random walk in potential energy space and can overcome this difficulty. From only one simulation run, one can obtain canonical-ensemble averages of physical quantities as functions of temperature by the histogram reweighting techniques. We review thegeneralized-ensemble algorithms. The multidimensional extensions of the replica-exchange method and simulated tempering are presented. The effectiveness of the methods is tested with short peptide and protein systems.
|Molecular Dynamics of Nanobiostructures
|Nova Science Publishers, Inc.
|Published - 2013 1月 1
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