期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 16, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3394863
关键词
-
资金
- National Science Foundation [CHE-0628257]
Many methodologies have been proposed to build reliable and computationally fast coarse-grained potentials. Typically, these force fields rely on the assumption that the relevant properties of the system under examination can be reproduced using a pairwise decomposition of the effective coarse-grained forces. In this work it is shown that an extension of the multiscale coarse-graining technique can be employed to parameterize a certain class of two-body and three-body force fields from atomistic configurations. The use of explicit three-body potentials greatly improves the results over the more commonly used two-body approximation. The method proposed here is applied to develop accurate one-site coarse-grained water models. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3394863]
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