About the Course
This comprehensive course provides hands-on training in Molecular Dynamics (MD) simulations using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). It’s designed for students and professionals seeking to understand MD simulation principles, utilize LAMMPS tools, and build and analyze molecular models.

Course Objectives
By the end of the course, participants will:

• Understand MD simulation principles and applications.
• Become proficient with LAMMPS scripting and data files.
• Gain practical skills in model building, force field application, and simulation analysis.
• Troubleshoot and optimize simulation processes.

Who Should Attend?
Ideal for:

• Students and researchers in physics, chemistry, and materials science.
• Professionals in molecular modeling and computational materials.
• Anyone interested in molecular dynamics and LAMMPS simulations.

Course Structure
Each session is designed with a balance of theory and practical exercises. Here’s a breakdown of the class topics:

Course Outline

Class 1: Introduction to Molecular Dynamics and LAMMPS

• Overview of Molecular Dynamics (MD) Simulation
  Understand MD principles, applications, advantages, and limitations.
• Introduction to LAMMPS
  Learn the history, development, and structure of LAMMPS.
• Installation and Setup
  Get started with system requirements and running basic commands.

Class 2: LAMMPS Command Structure and Input Script Anatomy

• Input Scripts
  Study script structure, keywords, and commands like units, atom_style, boundary.
• Practical Session
  Write a simple input script.
• Data Files
  Explore the structure of data files (Atoms, Bonds, Angles, etc.).

Class 3: Building Simple Models and Basic Interatomic Potentials for LAMMPS

• Model Building
  Use LAMMPS commands for creating initial configurations.
• Practical Exercise
  Set up a basic metal structure.
• Interatomic Potentials
  Overview of potentials such as Lennard-Jones, EAM, and Buckingham.
• Force Fields
  Apply force fields to models.

Class 4: Equilibration and Simulation of Basic Properties

• Basic Properties
  Calculate temperature, pressure, and energy.
• Equilibration Simulations
  Perform simulations to extract properties.
• Hands-On Practice
  Analyze simulation data.

Class 5: Running Simulations and Understanding Output (Part 1)

• MD Simulations for Mechanical Properties
  Set up commands for run, minimize, and mechanical property simulations.
• Output Files
  Learn about log.lammps, dump files, and thermo output.
• Visualization
  Introduction to visualization tools.

Class 6: Running Simulations and Understanding Output (Part 2)

• Simulations for Thermal Properties
  Configure simulations for melting and thermal properties.
• Thermal Analysis
  Analyze output files for thermal properties.
• Advanced Visualization
  Learn visualization tool basics and interpretation.

Class 7: Troubleshooting and Q&A

• Troubleshooting
  Debugging input scripts and avoiding common simulation errors.
• Discussion and Q&A
  Address any questions and provide feedback.

Course Details

• Format: Live online sessions with interactive exercises.
• Certificate: Participants will receive a certificate of completion.
• Language: English
• Fee: [Specify Course Fee]
• Requirements: Basic knowledge of physics or chemistry is recommended but not required.