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Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
24 Jan 2010 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the...
Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010 | Teaching Materials | Contributor(s): Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...
Lecture 10: Non Equilibrium MD
05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini
Calculating transport coefficient
Lecture 9: Dynamic Properties
Time correlation functions
Lecture 8: Static Properties
Lecture 7: Initialization and Equilibrium
Lecture 6: Neighbor Lists
Saving simulation time
Lecture 5: Boundary Conditions
Periodic boundary conditions
Minimum image distance
Lecture 4: Temperature Control
Lecture 3: Integration Algorithms
Lecture 2: Potential Energy Functions
Embedded atom model
Intra-molecular interactions (bond, angle, torsion)
Lecture 1: Basic Concepts
What is MD
Basic concepts and terminology
Short Course on Molecular Dynamics Simulation
13 Oct 2009 | Courses | Contributor(s): Ashlie Martini
This set of ten presentations accompanied a graduate level course on Molecular Dynamics simulation. The specific objective of the course (and the presentations) is to provide:
1. Awareness of...
MIT Tools for Energy Conversion and Storage
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12 Oct 2009 | Tools | Contributor(s): Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner
Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials
Energy and Nanoscience A More Perfect Union
29 Mar 2009 | Online Presentations | Contributor(s): Mark A. Ratner
Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation,...
Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten
All-atom molecular dynamics simulations have become increasingly popular as a tool
to investigate protein function and dynamics. However, researchers are...
Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009 | Online Presentations | Contributor(s): David M. Ceperley
What to choose in an integrator
The Verlet algorithm
Boundary Conditions in Space and time
Reading assignment: Frenkel and Smit Chapter 4
Nanoparticle and Colloidal Simulations with Molecular Dynamics
05 Dec 2008 | Online Presentations | Contributor(s): Steve Plimpton
Modeling nanoparticle or colloidal systems in a molecular dynamics (MD) code requires coarse-graining on several levels to achieve meaningful simulation times for study of rheological and other...
MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Interatomic potentials: pairwise potentials.
MSE 597G Lecture 3: Statistical Mechanics II
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.