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

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dc.creatorHansmann, Ulrich H. E.
dc.creatorOkamoto, Yuko
dc.creatorEisenmenger, Frank
dc.date1997-10-18
dc.date.accessioned2026-07-07T05:55:55Z
dc.date.available2026-07-07T05:55:55Z
dc.descriptionWe 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.
dc.descriptionLatex, no figures included, for reprints send e-mail to authors
dc.identifierhttps://arxiv.org/abs/physics/9710018
dc.identifierhttp://arxiv.org/abs/physics/9710018
dc.identifierChem. Phys. Lett. 259 (1996) 321 -330
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87420
dc.subjectChemical Physics
dc.subjectCondensed Matter
dc.titleMolecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble
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