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Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for

Sergei Izvekov1, Michele Parrinello, Christian J Burnham

  • 1Computational Science Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland.

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary

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Researchers developed a new method to create accurate classical force fields for liquid water using ab initio molecular dynamics (MD) simulations. These novel force fields closely match experimental data and offer improved performance over traditional models.

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Classical force fields are crucial for molecular dynamics (MD) simulations.
  • Developing accurate force fields, especially for water, remains a challenge.
  • Ab initio MD simulations provide high-fidelity data but are computationally expensive.

Purpose of the Study:

  • To present a novel least-squares fitting approach for deriving classical force fields.
  • To generate effective nonpolarizable three-site force fields for liquid water.
  • To validate the new force fields against ab initio MD simulations and experimental data.

Main Methods:

  • Utilized a least-squares fitting approach to parameterize classical force fields.
  • Generated trajectory and force databases from ab initio (Car-Parrinello) MD simulations.

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  • Included fitting of nonbonded forces, bonded forces, and atomic partial charges.

    • Main Results:

    • Derived effective nonpolarizable three-site force fields for liquid water.
    • Achieved close agreement between simulated and ab initio MD structural and self-diffusion properties.
    • Demonstrated superior performance compared to conventional Simple Point Charge (SPC) models.

    Conclusions:

    • The novel fitting approach successfully generates accurate classical force fields for liquid water.
    • The derived force fields offer a good balance of accuracy and computational efficiency.
    • These models show potential for integration with advanced intramolecular potentials.