dorsal/arxiv
View SchemaMolecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble
| Authors | Ulrich H. E. Hansmann, Yuko Okamoto, Frank Eisenmenger |
|---|---|
| Categories | |
| ArXiv ID | physics/9710018 |
| URL | https://arxiv.org/abs/physics/9710018 |
| Journal | Chem. Phys. Lett. 259 (1996) 321 -330 |
Abstract
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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"abstract": "We demonstrate that the multicanonical approach is not restricted to Monte\nCarlo simulations, but can also be applied to simulation techniques such as\nmolecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The\neffectiveness of the methods are tested with an energy function for the protein\nfolding problem. Simulations in the multicanonical ensemble by the three\nmethods are performed for a penta peptide, Met-enkephalin. For each algorithm,\nit is shown that from only one simulation run one can not only find the\nglobal-minimum-energy conformation but also obtain probability distributions in\ncanonical ensemble at any temperature, which allows the calculation of any\nthermodynamic quantity as a function of temperature.",
"arxiv_id": "physics/9710018",
"authors": [
"Ulrich H. E. Hansmann",
"Yuko Okamoto",
"Frank Eisenmenger"
],
"categories": [
"physics.chem-ph",
"cond-mat"
],
"journal_ref": "Chem. Phys. Lett. 259 (1996) 321 -330",
"title": "Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble",
"url": "https://arxiv.org/abs/physics/9710018"
},
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