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Issue 12, 2009
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Effective force coarse-graining

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Abstract

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.

Graphical abstract: Effective force coarse-graining

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Article information


Submitted
29 Oct 2008
Accepted
15 Jan 2009
First published
12 Feb 2009

Phys. Chem. Chem. Phys., 2009,11, 2002-2015
Article type
Paper

Effective force coarse-graining

Y. Wang, W. G. Noid, P. Liu and G. A. Voth, Phys. Chem. Chem. Phys., 2009, 11, 2002
DOI: 10.1039/B819182D

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