Statistical mechanics of Hamiltonian adaptive resolution simulations
Entity
UAM. Departamento de Física Teórica de la Materia CondensadaPublisher
American Institute of Physics IncDate
2015-02-14Citation
10.1063/1.4907006
Journal of Chemical Physics 142.6 (2015): 064115
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/1.4907006Funded by
We acknowledge the KAVLI Institute in Santa Barbara where this work was initiated for its hospitality and support. MINECO provides support through Project Nos. FIS2013- 47350-C05-1-R and FIS2013-47350-C05-3-R, and the Comunidad Autónoma de Madrid has financially supported this work through the project MODELICOProject
Gobierno de España. FIS2013-47350-C05-3-R; Gobierno de España. FIS2013-47350-C05-1-R; Comunidad de Madrid. S2009/ESP-1691/MODELICOEditor's Version
http://dx.doi.org/10.1063/1.4907006Subjects
Hamiltonians; Mechanics; Hybrid scheme; Molecular systems; FísicaRights
© 2015 AIP Publishing LLCAbstract
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows to treat a molecular system with different levels of resolution depending on the location of the molecules. The construction of a Hamiltonian based on the this idea (H-AdResS) allows one to formulate the usual tools of ensembles and statistical mechanics. We present a number of exact and approximate results that provide a statistical mechanics foundation for this simulation method. We also present simulation results that illustrate the theory
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Google Scholar:Español, Pep
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Delgado Buscalioni, Rafael
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Everaers, Ralf
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Potestio, Raffaello
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Donadio, Davide
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Kremer, Kurt
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