Exploració per autor "Spangberg, Daniel"
Ara es mostren els items 1-2 de 2
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Aqueous halide potentials from force matching of Car-Parrinello data
Spangberg, Daniel; Guàrdia Manuel, Elvira; Masia, Marco (Elsevier, 2012-02-15)
Article
Accés restringit per política de l'editorialRecently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ... -
Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi; Spangberg, Daniel; Masia, Marco (2012-02-02)
Article
Accés restringit per política de l'editorialIn 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 ...