The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol

摘要

A simple rigid three-site model for methanol compatible with the simple point charge (SPC) water and the GROMOS96 force field is parametrized and tested. The influence of different force-field parameters, such as the methanol geometry and the charge distribution on several properties calculated by molecular dynamics is investigated. In particular an attempt was made to obtain good agreement with experimental data for the static dielectric constant and the mixing enthalpy with water. The model is compared to other methanol models from the literature in terms of the ability to reproduce a range of experimental properties. (C) 2000 American Institute of Physics. [S0021-9606(00)00921-1]. [References: 65]