Force Field for Ionic Liquids and MD tools

The force field for molecular simulation of ionic liquids is available for download from the web pages of Agilio Padua.

Several tools are also available on that page:

  • ilff: force-field parameter database for molecular dynamics simulation of ionic liquids.
  • fftool: a tool to build force field files and initial configurations for molecular dynamics using LAMMPS or DL_POLY.
  • compute fep: methods for free energy calculations with LAMMPS.

2 thoughts on “Force Field for Ionic Liquids and MD tools

  1. Dear Prof. Padua,
    I like access to the materials of your website for easier construction of input files of ionic liquids simulations.
    Is it Possible?

    Best Regards,

    Mohammad Hossein Kowsari
    Assistant Professor of Physical Chemistry,
    Department of Chemistry,
    Institute for Advanced studies in Basic Sciences (IASBS),
    P. O. Box 45195–1159, Gava Zang Street, Zanjan, Iran
    Room: 207
    Cell: (+98) 913 129 5598
    Tel: (+98) 241 415 3207
    Fax: (+98) 241 415 3232
    Email: and
    Research Group:

  2. I want to use Lammps to simulate the ionic liquids. I want to refer to your force field. Thanks.

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