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  • Katherine Hollingsworth

Materials Design, Inc. Integrates LAMMPS into MedeA

November 9, 2010

The integration of LAMMPS with the MedeA software suite expands the breadth of its simulation methods into the realm of millions of atoms and complements the existing Gibbs program, which is widely used to simulate the behavior of fluids. Together with the electronic structure program VASP, MedeA now offers a unique integration of state-of-the-art methods for the full range of atomistic simulations.

LAMMPS, developed at Sandia National Laboratories by Dr. Steve Plimpton and his team, focuses on the efficient execution of computational tasks and is the world’s leading forcefield-based molecular dynamics code.

“Our focus is on delivering properties of value in the engineering process,” said Erich Wimmer, CEO of Materials Design, Inc. “This advancement increases the time and length scales that may be simulated with MedeA making the accurate prediction of a wide range of properties a reality.”

The first two available properties are: Thermal Conductivity and Viscosity. To enable these two properties, accurate forcefields have been created, and a powerful interface has been developed that includes the following capabilities:

-Hides the details of getting an atomic model and its associated forcefield parameters into the format needed by LAMMPS

-Uses a powerful flowchart interface that lets users easily set up complex calculations, document, and share best-practice protocols

-Provides an automatic analysis of the results, including graphs, fitting to appropriate forms, and statistical analysis

-Verifies all final and intermediate results through a convenient web interface

-Works with the JobServer and TaskServer to run calculations on the appropriate hardware, centralizing results

-Integrates with MedeA-Forcefield for advanced forcefield handling and assignment

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