On the effects of truncating the electrostatic interactions: Free energies of ion hydration

@inproceedings{Kalko1996OnTE,
  title={On the effects of truncating the electrostatic interactions: Free energies of ion hydration},
  author={Susana G. Kalko and Gemma Ses{\'e} and J. A. Padr{\'o}},
  year={1996}
}
Free energies of ion hydration have been evaluated by using the thermodynamic integration technique (the slow growth method) in molecular dynamics simulations. Ionization processes of Na, Ca, and Cl have been considered. The cutoff method and the Ewald summation approach have been used alternatively in truncating the long‐range electrostatic interactions. The extended simple point charge (SPC/E) model [J. Phys. Chem. 91, 6269 (1987)] and the ion–water potentials of Straatsma and Berendsen [J… CONTINUE READING