Coarse graining: Difference between revisions

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'''Coarse graining''' is a [[computer simulation techniques |computer simulation technique]] for reducing the number of [[Degree of freedom | degrees of freedom]] of a system <ref>[http://dx.doi.org/10.1021/la00025a003 B. Smit, K. Esselink, P. A. J. Hilbers, N. M. Van Os, L. A. M. Rupert, and I. Szleifer "Computer simulations of surfactant self-assembly", Langmuir '''9''' pp. 9-11 (1993)]</ref>. Such coarse graining provides access
'''Coarse graining''' is a [[computer simulation techniques |computer simulation technique]] for reducing the number of [[Degree of freedom | degrees of freedom]] of a system <ref>[http://dx.doi.org/10.1021/la00025a003 B. Smit, K. Esselink, P. A. J. Hilbers, N. M. Van Os, L. A. M. Rupert, and I. Szleifer "Computer simulations of surfactant self-assembly", Langmuir '''9''' pp. 9-11 (1993)]</ref>. Such coarse graining provides access
to longer time scales or larger effective system sizes. This method is particularly useful when it comes to  
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.<ref> [http://dx.doi.org/10.1063/1.2829409 Paola Carbone, Hossein Ali Karimi Varzaneh, Xiaoyu Chen, and Florian Müller-Plathe "Transferability of coarse-grained force fields: The polymer case", Journal of Chemical Physics '''128''' 064904 (2008)]</ref><ref> {http://dx.doi.org/10.1103/PhysRevLett.109.168301 A. J. Clark, J. McCarty, I. Y. Lyubimov, and M. G. Guenza "Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids", Physical Review Letters '''109''' 168301 (2012)]</ref>
simulations of large and/or complex modes such as those encountered in studies of [[biological systems]] or synthetic polymers.<ref> [http://dx.doi.org/10.1063/1.2829409 Paola Carbone, Hossein Ali Karimi Varzaneh, Xiaoyu Chen, and Florian Müller-Plathe "Transferability of coarse-grained force fields: The polymer case", Journal of Chemical Physics '''128''' 064904 (2008)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.109.168301 A. J. Clark, J. McCarty, I. Y. Lyubimov, and M. G. Guenza "Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids", Physical Review Letters '''109''' 168301 (2012)]</ref>
== Multiscale coarse-graining==
== Multiscale coarse-graining==
Multiscale coarse-graining (MS-CG), developed by  Sergei Izvekov and Gregory Voth <ref>[http://dx.doi.org/10.1021/jp044629q Sergei Izvekov and Gregory A. Voth "A Multiscale Coarse-Graining Method for Biomolecular Systems", Journal of Physical Chemistry B '''109''' pp. 2469-2473 (2005)] </ref>
Multiscale coarse-graining (MS-CG), developed by  Sergei Izvekov and Gregory Voth <ref>[http://dx.doi.org/10.1021/jp044629q Sergei Izvekov and Gregory A. Voth "A Multiscale Coarse-Graining Method for Biomolecular Systems", Journal of Physical Chemistry B '''109''' pp. 2469-2473 (2005)] </ref>

Revision as of 13:17, 4 July 2016

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

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

References

Related reading