Editing Coarse graining

'''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 
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 (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>
<ref>[http://dx.doi.org/10.1063/1.2038787  Sergei Izvekov and Gregory A. Voth "Multiscale coarse graining of liquid-state systems",  Journal of Chemical Physics '''123''' 134105 (2005)]</ref>, employs a variational principle to determine an [[idealised models |interaction potential]] for a coarse grained model from simulations of an [[realistic models |atomically detailed model]] of the same system.
==See also==
*[[Multi-particle collision dynamics]]
== References==
<references/>
;Related reading
*[http://dx.doi.org/10.1088/0953-8984/16/15/R03 Steve O Nielsen, Carlos F Lopez, Goundla Srinivas and Michael L Klein "Coarse grain models and the computer simulation of soft materials", Journal of Physics: Condensed Matter '''16''' pp. R481-R512 (2004)]
*[http://dx.doi.org/10.1080/00268970701256696 J. -W. Chu;  G. S. Ayton;  S. Izvekov; G. A. Voth "Emerging methods for multiscale simulation of biomolecular systems", Molecular Physics '''105''' pp. 167-175 (2007)]
*[http://dx.doi.org/10.1063/1.2938860 W. G. Noid, Jhih-Wei Chu, Gary S. Ayton, Vinod Krishna, Sergei Izvekov, Gregory A. Voth, Avisek Das, and Hans C. Andersen "The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models", Journal of Chemical Physics '''128''' 244114 (2008)]
*[http://dx.doi.org/10.1063/1.2938857  W. G. Noid, Pu Liu, Yanting Wang, Jhih-Wei Chu, Gary S. Ayton, Sergei Izvekov, Hans C. Andersen, and Gregory A. Voth "The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models",  Journal of Chemical Physics '''128''' 244115 (2008)]
*[http://dx.doi.org/10.1063/1.3173812 Avisek Das and Hans C. Andersen "The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation", Journal of Chemical Physics '''131''' 034102 (2009)]
*[http://dx.doi.org/10.1063/1.3167797 Vinod Krishna, Will G. Noid, and Gregory A. Voth "The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures", Journal of Chemical Physics '''131''' 024103 (2009)]
*[http://dx.doi.org/10.1063/1.3394862 Avisek Das and Hans C. Andersen "The multiscale coarse-graining method. V. Isothermal-isobaric ensemble", Journal of Chemical Physics '''132''' 164106 (2010)]
*[http://dx.doi.org/10.1063/1.3394863 Luca Larini, Lanyuan Lu, and Gregory A. Voth "The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials", Journal of Chemical Phhysics '''132''' 164107 (2010)]
*[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)]
*[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]]