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	Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
	Wang, Han ; Junghans, Christoph ; Kremer, Kurt
	2009
关键词	DISSIPATIVE PARTICLE DYNAMICS LIQUID WATER MOLECULAR-DYNAMICS COMPUTER-SIMULATIONS POTENTIAL FUNCTIONS FLUCTUATING CHARGE POLARIZABLE MODEL PACKAGE GROMACS SYSTEMS
英文摘要	We employ the inverse Boltzmann method to coarse-grain three commonly used three-site water models (TIP3P, SPC and SPC/E) where one molecule is replaced with one coarse-grained particle with isotropic two-body interactions only. The shape of the coarse-grained potentials is dominated by the ratio of two lengths, which can be rationalized by the geometric constraints of the water clusters. It is shown that for simple two-body potentials either the radial distribution function or the geometrical packing can be optimized. In a similar way, as needed for multiscale methods, either the pressure or the compressibility can be fitted to the all atom liquid. In total, a speed-up by a factor of about 50 in computational time can be reached by this coarse-graining procedure.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000263156200014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Polymer Science; SCI(E); EI; 110; ARTICLE; 2; 221-229; 28
语种	英语
出处	EI ; SCI
出版者	european physical journal e
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/157738]
专题	数学科学学院
推荐引用方式 GB/T 7714	Wang, Han,Junghans, Christoph,Kremer, Kurt. Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?. 2009-01-01.

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