Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble

Details Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble

1997-10-18

arxiv.org/abs/physics/9710018v1

Chem. Phys. Lett. 259 (1996) 321 -330

Physics

Chemical Physics

Latex, no figures included, for reprints send e-mail to authors

Scientific paper

We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the methods are tested with an energy function for the protein folding problem. Simulations in the multicanonical ensemble by the three methods are performed for a penta peptide, Met-enkephalin. For each algorithm, it is shown that from only one simulation run one can not only find the global-minimum-energy conformation but also obtain probability distributions in canonical ensemble at any temperature, which allows the calculation of any thermodynamic quantity as a function of temperature.

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