Improving the force matching algorithm: Application to a simple point charge flexible model of water

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RECERCAT Home > Universitat Politècnica de Catalunya > Documents de recerca > View document

To access the full text documents, please follow this link: http://hdl.handle.net/2117/13118

dc.contributor	Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.contributor	Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.contributor.author	Sala Viñas, Jonàs
dc.contributor.author	Guàrdia Manuel, Elvira
dc.contributor.author	Masia, Marco
dc.date	2011-09
dc.identifier.citation	Sala, J.; Guardia, E.; Masia, M. Improving the force matching algorithm: Application to a simple point charge flexible model of water. "Computer physics communications", Setembre 2011, vol. 182, núm. 9, p. 1954-1957.
dc.identifier.citation	0010-4655
dc.identifier.citation	10.1016/j.cpc.2010.12.004
dc.identifier.uri	http://hdl.handle.net/2117/13118
dc.language.iso	eng
dc.relation	http://www.sciencedirect.com/science/article/pii/S0010465510004753
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	Àrees temàtiques de la UPC::Física::Física molecular
dc.subject	Force matching algorithm
dc.subject	Flexible water
dc.title	Improving the force matching algorithm: Application to a simple point charge flexible model of water
dc.type	info:eu-repo/semantics/publishedVersion
dc.type	info:eu-repo/semantics/article
dc.description.abstract	In the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based on pairwise potentials. In this contribution we will present a refined version of the method which has been applied to parameterize a new force field for flexible water. Static and dynamical properties of the new water model reproduce fairly well the ab initio results. This enriched version of the method could possibly be applied to produce a fully flexible force field for any molecular systems where intramolecular motion plays a central role.
dc.description.abstract	Peer Reviewed

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