Molecular dynamics simulation studies of liquid acetonitrile: New six-sitemodel

Molecular dynamics (MD) simulations are carried out for liquid acetonitrile using a new six-site model for the solvent molecules. The recent force fie ld of Cornell et al. (J Am Chern Sec, 1995, 117, 5179) was used under the R ESP approach to obtain the atomic charges. A new flexible all-atom solvent model was achieved whose density, heat of vaporization, and isothermal comp ressibility values are in good agreement with available experimental data, especially for a generic force field. Radial distribution functions are cal culated and discussed to study the liquid structure in detail. (C) 2000 Joh n Wiley & Sons, Inc.