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dc.contributor.authorSala Viñas, Jonàs
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.authorSpangberg, Daniel
dc.contributor.authorMasia, Marco
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.identifier.citationSala Viñas, J. [et al.]. Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field. "Journal of chemical physics", 02 Febrer 2012, vol. 136, núm. 5, p. 054103-1-054103-10.
dc.description.abstractIn the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows to improve the matching procedure by first optimizing the weighting exponents present in the objective function. A new gauge for unambiguously evaluating the quality of the fit has been introduced; it is based on the root mean square difference of the distributions of target properties between reference data and fitted potentials. Four rigid water models have been parameterized; the matching procedure has been used to assess the role of the ghost atom in TIP4P-like models and of electrostatic damping. In the former case, burying the negative charge inside the molecule allows to fit better the torques. In the latter, since short-range interactions are damped, a better fit of the forces is obtained. Overall, the best performing model is the one with a ghost atom and with electrostatic damping. The approach shown in this paper is of general validity and could be applied to any matching algorithm and to any level of coarse graining, also for non-rigid molecules.
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshDensity functionals
dc.subject.lcshMolecular dynamics
dc.titleFitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
dc.subject.lemacFuncional de densitat, Teoria del
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.rights.accessRestricted access - publisher's policy
dc.description.versionPostprint (published version)
local.citation.authorSala Viñas, J.; Guardia, E.; Martí, J.; SPANGBERG, D.; Masia, M.
local.citation.publicationNameJournal of chemical physics

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