Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.

Issue 12, 2009
Previous Article Next Article

Effective force coarse-graining

Author affiliations


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

Back to tab navigation

Supplementary files

Article information

29 Oct 2008
15 Jan 2009
First published
12 Feb 2009

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

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

Social activity

Search articles by author