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dc.contributor.authorMasia, Marco
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorNicolini, Paolo
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2014-09-03T15:14:58Z
dc.date.created2014-08-15
dc.date.issued2014-08-15
dc.identifier.citationMasia, M.; Guardia, E.; Nicolini, P. The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives. "International journal of quantum chemistry", 15 Agost 2014, vol. 114, núm. 16, p. 1036-1040.
dc.identifier.issn0020-7608
dc.identifier.urihttp://hdl.handle.net/2117/23978
dc.description.abstractAmong the various approaches to multiscale simulations, in recent years, force matching has been known for a quick growth. The method is based on a least-square fit of reference properties obtained from simulations at a certain scale, to parameterize the force field for coarser-grained scale simulations. Its advantage with respect to conventional schemes used for parameterizing force fields, lies in that only physically accessible configurations are sampled, and that the number of reference data per configuration is large. In this perspective article, we discuss some recent findings on the tailoring of the objective function, on the choice of the empirical potential, and on the way to improve the quality of the reference calculations. We present pros and cons of the algorithm, and we propose a road map to future developments. (C) 2014 Wiley Periodicals, Inc.
dc.format.extent5 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshComputer simulation
dc.subject.lcshMolecular dynamics
dc.subject.otherforce matching
dc.subject.othermultiscale simulations
dc.subject.otherforce field parameterization
dc.subject.otherPOTENTIALS
dc.subject.otherFIELDS
dc.subject.otherPARAMETRIZATION
dc.titleThe force matching approach to multiscale simulations: merits, shortcomings, and future perspectives
dc.typeArticle
dc.subject.lemacSimulació per ordinador
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.identifier.doi10.1002/qua.24621
dc.relation.publisherversionhttp://onlinelibrary.wiley.com/enhanced/doi/10.1002/qua.24621/
dc.rights.accessRestricted access - publisher's policy
drac.iddocument15075814
dc.description.versionPostprint (published version)
dc.date.lift10000-01-01
upcommons.citation.authorMasia, M.; Guardia, E.; Nicolini, P.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameInternational journal of quantum chemistry
upcommons.citation.volume114
upcommons.citation.number16
upcommons.citation.startingPage1036
upcommons.citation.endingPage1040


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