MedeA® Forcefields

While forcefield-based calculations can really produce the results that you need, forcefields themselves can be really painful. No longer! Our Forcefield module provides state-of-the art forcefields along with the support and tools that you need make them work for you, rather than the other way around.

Key Benefits of Forcefield:

  • Leading forcefields from many areas, assembled and checked by experts
  • Automatic assignment of atom types and charges
  • Customizable forcefields
    • Parameter development available as a service from the experts at Materials Design
  • Safely add and change parameters when needed
  • Changes are kept separate and not overwritten by updates
  • Version tracking to keep all modifications accessible for evaluation and comparison
  • Industrial level support of provided forcefields by experts

Forcefields Included:

Forcefields for organic molecules, polymers, etc.

  • PCFF
  • PCFF+ with refined nonbond parameters
    • breadth and accuracy exceeding the full COMPASS forcefield
  • COMPASS (published part only)
  • CFF91 & CFF93
  • CVFF
  • Trappe-UA
  • AUA (Anisotropic United Atom, GIBBS only)

Forcefields for semiconductors

  • Stillinger-Weber
  • Tersoff

Forcefields inorganic compounds: zeolites, perovskites, phosphates, glasses, clay minerals, etc.

  • Inorganic
  • ClayFF

Forcefields for metallic systems

  • Integration with the repository at NIST

Our expertise

Materials Design® is home to some leading classical simulation experts:
David Rigby, Paul Saxe, and Philippe Ungerer are well known among their peers and remain actively involved in the development and application of forcefields widely used in industry and academia.

The complexities of developing and tuning forcefields requires a reliable and powerful computing platform. MedeA's architecture with the JobServer/TaskServer is the right environment to get things done.