Fitting coarse-grained distribution functions through an iterative force-matching method.
J Chem Phys
; 139(12): 121906, 2013 Sep 28.
Article
em En
| MEDLINE
| ID: mdl-24089718
ABSTRACT
An iterative coarse-graining method is developed for systematically converting an atomistic force field to a model at lower resolution that is able to accurately reproduce the distribution functions defined in the coarse-grained potential. The method starts from the multiscale coarse-graining (MS-CG) approach, and it iteratively refines the distribution functions using repeated applications of the MS-CG algorithm. It is justified on the basis of the force matching normal equation, which can be considered a discrete form of the Yvon-Born-Green equation in liquid state theory. Numerical results for molecular systems involving pairwise nonbonded and three-body bonded interactions are obtained, and comparison with other approaches in literature is provided.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Algoritmos
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Água
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Metanol
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Simulação de Dinâmica Molecular
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Hexanos
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Estados Unidos