Coarse graining: Difference between revisions

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*[http://dx.doi.org/10.1063/1.3663709 Joseph F. Rudzinski and W. G. Noid "Coarse-graining entropy, forces, and structures", Journal of Chemical Physics '''135''' 214101 (2011)]
*[http://dx.doi.org/10.1063/1.3663709 Joseph F. Rudzinski and W. G. Noid "Coarse-graining entropy, forces, and structures", Journal of Chemical Physics '''135''' 214101 (2011)]
*[http://dx.doi.org/10.1063/1.4759463  Chia-Chun Fu, Pandurang M. Kulkarni, M. Scott Shell, and L. Gary Leal "A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties", Journal of Chemical Physics '''137''' 164106 (2012)]
*[http://dx.doi.org/10.1063/1.4759463  Chia-Chun Fu, Pandurang M. Kulkarni, M. Scott Shell, and L. Gary Leal "A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties", Journal of Chemical Physics '''137''' 164106 (2012)]
 
*[https://doi.org/10.1063/1.5039738 Yining Han, James F. Dama, and Gregory A. Voth "Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models", Journal of Chemical Physics 149, 044104 (2018)]




[[category:computer simulation techniques]]
[[category:computer simulation techniques]]

Latest revision as of 12:28, 12 September 2018

Coarse graining is a computer simulation technique for reducing the number of degrees of freedom of a system [1]. Such coarse graining provides access to longer time scales or larger effective system sizes. This method is particularly useful when it comes to simulations of large and/or complex modes such as those encountered in studies of biological systems or synthetic polymers.[2][3]

Multiscale coarse-graining[edit]

Multiscale coarse-graining (MS-CG), developed by Sergei Izvekov and Gregory Voth [4] [5], employs a variational principle to determine an interaction potential for a coarse grained model from simulations of an atomically detailed model of the same system.

See also[edit]

References[edit]

Related reading