Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm
arXiv:cond-mat/0610169 · doi:10.1103/PhysRevE.76.026705
Abstract
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.
15 pages, (Revtex4), 9 figures
References in corpus (8)
- An efficient, multiple range random walk algorithm to calculate the density of states
- Multicanonical Ensemble: A New Approach to Simulate First-order Phase Transitions
- Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
- A New Approach to Spin Glass Simulations
- Replica-exchange multicanonical algorithm and multicanonical replica-exchange method for simulating systems with rough energy landscape
- Potential of Mean Force between a Spherical Particle Suspended in a Nematic Liquid Crystal and a Substrate
- Characteristic Temperatures of Folding of a Small Peptide
- Multi-Overlap Simulations for Transitions between Reference Configurations