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Introduction to Molecular Dynamics Simulation using LAMMPS

Date:

Speaker Info:

Ali Kerrache
High Performance Computing - Analyst
University of Manitoba, WestGrid / Compute Canada

Description

This online webinar will share an introduction to Molecular Dynamics (MD) simulations as well as explore some of the basic features and capabilities of LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), a classical MD code.

LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

Topics covered in this talk include:

  • key MD simulation concepts & definitions a walk-through of how an MD program works
  • MD simulation examples, to demonstrate what properties can be determined
  • an overview of LAMMPS and how it works (input files, output files, etc.)

Who Should Attend:

  • This is an introductory session and will forcus on sharing basic information, so no prior experience with MD simulations or LAMMPS is required.

Please email info@westgrid.ca for more information or with any questions you may have about this session.

Image Credit:
The image pictured above is from the LAMMPS website image gallery. It was created by Wataru Shinoda (AIST Tsukuba, Japan) in collaboration with Russell DeVane and Michael Klein (Temple U) to study self-assembly of organic molecules and their long timescale behavior using a novel coarse-grained parametrization scheme.

Seminar Slides