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Effective force coarse-graining
被引:107
作者:
Wang, Yanting
Noid, W. G.
Liu, Pu
Voth, Gregory A.
[1
]
机构:
[1] Univ Utah, Ctr Biophys Modeling & Simulat, Salt Lake City, UT 84112 USA
基金:
美国国家卫生研究院;
关键词:
MOLECULAR-DYNAMICS SIMULATION;
IONIC LIQUIDS;
SYSTEMS;
FIELD;
SOLVENTS;
MODELS;
D O I:
10.1039/b819182d
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
An effective force coarse-graining (EF-CG) method is presented in this paper that complements the more general multiscale coarse-graining (MS-CG) methodology. The EF-CG method determines effective pairwise forces between coarse-grained sites by averaging over the atomistic forces between the corresponding atomic groups in configurations sampled from equilibrium all-atom molecular dynamics simulations. The EF-CG method extracts the transferable part of the MS-CG force field at the cost of reduced accuracy in reproducing certain structural properties. Therefore, the EF-CG method provides an alternative to the MS-CG approach for determining CG force fields that give improved transferability but reduced structural accuracy. The EF-CG method is especially suitable for coarse-graining large molecules with high symmetry, such as bulky organic molecules, and for studying complex phenomena across a range of thermodynamic conditions. The connection between the EF-CG and MS-CG approaches as well as the limitations of the EF-CG method are also discussed. Numerical results for neopentane, methanol and ionic liquid systems illustrate the utility of the method.
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页码:2002 / 2015
页数:14
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