potfit wiki

open source force-matching

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Welcome to the potfit wiki

potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio reference data.

It was originally developed by Peter Brommer and was maintained at the Institute for Theoretical and Applied Physics.

In March 2013 it has been moved to sourceforge.

For further information about the history and funding see About potfit - the ITAP Force-Matching Code.

Features

  • Fit empirical potentials for molecular dynamics with the force-matching algorithm
  • Tabulated or analytic potentials are available
  • These interactions are currently supported:
    • pair potentials
    • EAM
    • ADP
    • electrostatics (coulomb and dipole interactions)
    • MEAM
    • Stillinger-Weber
    • Tersoff
  • Directly export the potentials to IMD, our high performance MD code, or LAMMPS

Download

potfit is available as open source software released under the GPL.

The latest version can be downloaded here.

Support

If you need help, please contact the potfit mailing list.

start.1376639509.txt.gz ยท Last modified: 2013/08/16 09:51 by daniel