Instructor: Ali Kerrache (PhD. Physics, University of Manitoba.)

Title: Intro to classical Molecular Dynamics Simulations.

Molecular Dynamics (MD) simulation is a powerfull tool that is applied in Material Science, Solid mechanics, Chemistry, Physics, Engineering, Biophysics, … etc. MD techniques are applied to study the properties of different materials under different conditions. This general course will be divided in two sessions of 3 hours each. In the first session, we will cover the basics and some example where MD is used to complete or explain the experimental results. In the second part, we will show you how to run MD simulations where we will explain how to build a model to simulate, the run the simulation and analyse the output and visualize the results.

Target audience: This course is entended for everyone who want to use simulations to understand the properties of different materials. Everyone is welcome to attend the course since a prior knowledge of MD is not required.

Course plan:

You can download the course materials here.

You can download the slides here.

First Session:

• Short introduction to the basics of MD.
• Some examples and the properties that can be determined from MD simulations.
• Available MD programs that can be used.

Second Session (hands on):

• Introducing LAMMPS.
• Setting and running an MD simulation.
• Analyzing the optput from MD simulation.
• Visuallization of MD trajectories.

Duration: 6 hours

Level: beginner

Prerequisites: none