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SCIGRESS - Computational Tools - Molecular Dynamics (MD-ME) - Potentials


MD-ME implemented in SCIGRESS provides standard potentials library containing parameter values that have been well tested for a variety of systems of chemical and physical interest. The potential library is comprised of numerous high-quality published potentials, including two-body, three-body and embedded atom models (EAM) covering crystals, metals, ceramics, semi-conductors, solutions, liquids, gases, organic systems, polymers and biomolecules. SCIGRESS includes Potential Parameter Optimization Module that helps to develop parameters for non-bonded interaction.


Potential Library includes 104 force fields covering crystals, metals, ceramics, semi-conductors, solutions, liquids, gases, organic systems, polymers and biomolecules:

  • Organic: AMBER, CC, Dreiding, KKY, Klein-McDonald, Organic, MM2, MOMEC, OPLS, SPC, TIP.

  • Inorganic:

    • 2-Body: Born-Mayer-Huggins, Erkoc, Johnson, Kawamura, Lennard-Jones, Morse.

    • 3-Body: Justo, Marks, Stillinger-Weber, Tersoff.

    • EAM: Ackland, Finnis-Sinclair, Grujicic-Zhou, long range Finnis-Sinclair, Oh-Johnson, Rosato-Guillop-Legrand, tight binding, Voter-Chen, Yang-Johnson.

  • Others: CFF, UFF.

Full list of all potentials is available here.


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