期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4773435
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资金
- Shared University Grid at Rice
- National Science Foundation (NSF) [EIA-0216467]
- U.S. Department of Energy [DE-FG02-03ER15456]
- U.S. Department of Energy (DOE) [DE-FG02-03ER15456] Funding Source: U.S. Department of Energy (DOE)
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics. These methods use a variable temperature or pressure that is updated on the fly in the thermodynamic controller. These methods are illustrated on a Lennard-Jones system and a structure-based model of proteins. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773435]
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