Materials Design Expands Capabilities of Atomistic Simulation Methods

Materials Design announced today the integration of LAMMPS with its MedeA software suite.

This 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. "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 the results
  • Integrates with MedeA-Forcefield for advanced forcefield handling and assignment

Source: http://www.materialsdesign.com/

Citations

Please use one of the following formats to cite this article in your essay, paper or report:

  • APA

    Materials Design, Inc.. (2019, March 18). Materials Design Expands Capabilities of Atomistic Simulation Methods. AZoM. Retrieved on May 29, 2020 from https://www.azom.com/news.aspx?newsID=25709.

  • MLA

    Materials Design, Inc.. "Materials Design Expands Capabilities of Atomistic Simulation Methods". AZoM. 29 May 2020. <https://www.azom.com/news.aspx?newsID=25709>.

  • Chicago

    Materials Design, Inc.. "Materials Design Expands Capabilities of Atomistic Simulation Methods". AZoM. https://www.azom.com/news.aspx?newsID=25709. (accessed May 29, 2020).

  • Harvard

    Materials Design, Inc.. 2019. Materials Design Expands Capabilities of Atomistic Simulation Methods. AZoM, viewed 29 May 2020, https://www.azom.com/news.aspx?newsID=25709.

Tell Us What You Think

Do you have a review, update or anything you would like to add to this news story?

Leave your feedback
Submit