Molecular Dynamics Simulations with LAMMPS

Topic outline

• Select topic Molecular Dynamics Simulations with LAMMPS

  Molecular Dynamics Simulations with LAMMPS

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  Course level: 

  Beginner, intermediate

  Target audience: 

  Undergraduate/graduate students of fundamental sciences and engineering

  Researchers new to molecular dynamics simulations

  R&D employees from companies

  Goals:

  Understand the basic ideas behind molecular dynamics

  Learn about the algorithms that go into coding a molecular dynamics algorithm

  Learn the basics of LAMMPS Molecular Dynamics Simulator

  Learn to run LAMMPS on an HPC system

  Style of the course:

  First some light background, then learn the more intricate technical details via exercises

  The exercises will follow a theme that we will develop progressively

  Prerequisites:

  NOTE that these prerequisites are not a must, you can understand most of the lectures without these.

  Basic familiarity with Newton’s laws of motion (high-school level)

  Basic familiarity with calculus (college freshman level)

  What you will be able to do at the end:

  Be able to plan and run a LAMMPS calculation for simple tasks

  Be able to analyze the results of a LAMMPS run

  
  
• Select topic Lecture 1 - Introduction

  Lecture 1 - Introduction

   

   
  

  
  

  
  

  
  
• Select topic Lecture 2 - Basics of classical molecular dynamics

  Lecture 2 - Basics of classical molecular dynamics

  • Newton’s equations of motion

  • Empirical potentials

   

   
  
  
  
• Select topic Lecture 3: Technical elements of a classical molecular dynamics algorithm

  Lecture 3: Technical elements of a classical molecular dynamics algorithm

  
  
• Select topic Lecture 4-1: Running LAMMPS on TRUBA

  Lecture 4-1: Running LAMMPS on TRUBA

   

   
  

  
  

  
  
  
• Select topic Lecture 4-2: Introduction to LAMMPS

  Lecture 4-2: Introduction to LAMMPS

  • General information
    
  • Main elements of the structure of an input file
    

   

   
  
• Select topic Lecture 5: Example 1

  Lecture 5: Example 1

  Lattice constant of Aluminum (Al)
  

  
  
• Select topic Lecture 6: Example 2

  Lecture 6: Example 2

  Creating an Al(100) surface
  

   

   
  

  • Select activity Exercise 1

    

    Exercise 1 File

    Completion

    Students must

    

    Mark as done