Molecular Dynamics Simulation Studies of Liquid Acetonitrile: New Six-Site Model

Xavier Grabuleda, Carlos Jaime, Peter A. Kollman

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124 Citations (Scopus)


Molecular dynamics (MD) simulations are carried out for liquid acetonitrile using a new six-site model for the solvent molecules. The recent force field of Cornell et al. (J Am Chem Soc, 1995, 117, 5179) was used under the RESP approach to obtain the atomic charges. A new flexible all-atom solvent model was achieved whose density, heat of vaporization, and isothermal compressibility values are in good agreement with available experimental data, especially for a generic force field. Radial distribution functions are calculated and discussed to study the liquid structure in detail. © 2000 John Wiley & Sons, Inc.
Original languageEnglish
Pages (from-to)901-908
JournalJournal of Computational Chemistry
Issue number10
Publication statusPublished - 30 Jul 2000


  • Acetonitrile solvent model
  • Force field
  • Molecular dynamics simulation
  • RESP approach
  • Thermodynamics properties and radial distribution functions


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