| Автор | Okumura, Hisashi |
| Дата выпуска | 2010-09-01 |
| dc.description | I review two new generalized-ensemble algorithms for molecular dynamics and Monte Carlo simulations of biomolecules, that is, the multibaric–multithermal algorithm and the partial multicanonical algorithm. In the multibaric–multithermal algorithm, two-dimensional random walks not only in the potential-energy space but also in the volume space are realized. One can discuss the temperature dependence and pressure dependence of biomolecules with this algorithm. The partial multicanonical simulation samples a wide range of only an important part of potential energy, so that one can concentrate the effort to determine a multicanonical weight factor only on the important energy terms. This algorithm has higher sampling efficiency than the multicanonical and canonical algorithms. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Копирайт | 2010 Vietnam Academy of Science & Technology |
| Название | Generalized-ensemble molecular dynamics and Monte Carlo algorithms beyond the limit of the multicanonical algorithm |
| Тип | rev |
| DOI | 10.1088/2043-6254/1/3/033002 |
| Electronic ISSN | 2043-6262 |
| Print ISSN | 2043-6254 |
| Журнал | Advances in Natural Sciences: Nanoscience and Nanotechnology |
| Том | 1 |
| Первая страница | 33002 |
| Последняя страница | 33009 |
| Аффилиация | Okumura, Hisashi; Research Center for Computational Science, Institute for Molecular Science and Department of Structural Molecular Science, The Graduate University for Advanced Studies, Okazaki, Aichi 444-8585, Japan |
| Выпуск | 3 |
