Browsing by Author "Spangberg, Daniel"
Spangberg, Daniel; Guàrdia Manuel, Elvira; Masia, Marco (Elsevier, 2012-02-15)
Restricted access - publisher's policyRecently 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)
Restricted access - publisher's policyIn 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 ...