https://doi.org/10.1140/epjd/e2009-00215-5
On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions
1
Dipartimento di Chimica, Università di Perugia, Perugia, Computer Simulation and Modeling (COSMO), Lab, Italy
2
Parc Científic de Barcelona and
Institut de Química Teòrica de la UB (IQTCUB), Barcelona, Spain
3
IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain
Corresponding author: a m.alberti@ub.edu
Received:
17
April
2009
Revised:
29
May
2009
Published online:
7
August
2009
Energetic and structural properties of liquid water have been calculated using molecular dynamics simulations in order to investigate the effect of different formulations of the van der Waals (vdW) interaction on the behaviour of liquid water. In particular, two model potentials, the SPC/E using a Lennard Jones (LJ) function and the AMPF using an Improved Lennard Jones function (ILJ) have been considered. The flexibility of the ILJ function in the AMPF model has also been analysed, proving that its vdW component can match different parametrizations of the electrostatic component.
PACS: 34.20.Gj – Intermolecular and atom-molecule potentials and forces / 61.20.Ja – Computer simulation of liquid structure / 31.15.xg – Semiclassical methods / 34.20.Cf – Interatomic potentials and forces / 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
