Aqueous halide potentials from force matching of Car-Parrinello data

作者：Spangberg Daniel^*; Guardia Elvira; Masia Marco

来源：Computational and Theoretical Chemistry, 2012, 982: 58-65.

DOI：10.1016/j.comptc.2011.12.011

• Water
• Aqueous solution
• Halide
• Forcematching
• Car parrinello molecular dynamics
• Force field

Recently 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 ab initio potential energy surface for clusters at gas phase, and (ii) fit of experimental properties. For both classes of force fields, a high level of accuracy has been achieved, which has led to important improvements in the modeling of ion-water systems. In this paper a new, complementary, approach is proposed to overcome the limitations and to get a deeper insight into the atomistic description of ion-water interactions. We use the recently developed force matching method to parametrize classical halide-water force fields for three different water models. Here we discuss both methodological issues and the level of agreement between the results obtained using this method to Car-Parrinello simulation results.

• 出版日期2012-2-15