Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm

Details Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm

2006-10-06

arxiv.org/abs/cond-mat/0610169v1

Physics

Condensed Matter

Statistical Mechanics

15 pages, (Revtex4), 9 figures

Scientific paper

10.1103/PhysRevE.76.026705

We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space and explores widely in the configurational space including specific configurations, where the overlap of a configuration with respect to a reference state is a measure for structural similarity. We apply the multicanonical-multioverlap molecular dynamics method to a penta peptide, Met-enkephalin, in vacuum as a test system. We also apply the multicanonical and multioverlap molecular dynamics methods to this system for the purpose of comparisons. We see that the multicanonical-multioverlap molecular dynamics method realizes effective sampling in the configurational space including specific configurations more than the other two methods. From the results of the multicanonical-multioverlap molecular dynamics simulation, furthermore, we obtain a new local-minimum state of the Met-enkephalin system.

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