
1D Chain Dispersions
23 Sep 2011  Tools  Contributor(s): Nicholas Roberts, Greg Walker
1D Chain of atoms, bases and layers to produce phonon dispersion
http://nanohub.org/resources/1dchainmd

2010 NCN@Purdue Summer School: Electronics from the Bottom Up
18 Jan 2011  Workshops
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
http://nanohub.org/resources/8878

2d Ideal Gas Molecular Dynamics
27 Sep 2011  Tools  Contributor(s): Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
http://nanohub.org/resources/smdc

Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011  Workshops  Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the
2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
http://nanohub.org/resources/11041

Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010  Online Presentations  Contributor(s): Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic...
http://nanohub.org/resources/9856

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations
01 Jun 2011  Courses  Contributor(s): Alejandro Strachan
The main goal of this learning module is to introduce students to the atomiclevel processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...
http://nanohub.org/resources/8037

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...
http://nanohub.org/resources/8140

Atomic Picture of Plastic Deformation in Metals: Overview Lecture
24 Jan 2010  Online Presentations  Contributor(s): Alejandro Strachan
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:
mechanical response of macroscopic...
http://nanohub.org/resources/8038

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...
http://nanohub.org/resources/8043

Atomic StickSlip
31 Mar 2010  Tools  Contributor(s): Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stickslip friction
http://nanohub.org/resources/stickslip

Atomistic Material Science
03 Nov 2011  Courses  Contributor(s): Alejandro Strachan
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and...
http://nanohub.org/resources/11916

Atomistic Modeling of the Mechanical Properties of Nanostructured Materials
23 Apr 2007  Online Presentations  Contributor(s): SeongJun Heo, Susan Sinnott
The mechanical properties of carbon nanotubes are studied by using classical molecular dynamics simulations. Especially, the effects of filling, temperature, and functionalization on CNT's...
http://nanohub.org/resources/2604

BioMOCA Suite
14 Feb 2008  Tools  Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj
Simulates ion flow through a channel.
http://nanohub.org/resources/BMCsuite

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008  Online Presentations  Contributor(s): Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...
http://nanohub.org/resources/4717

Charge Transfer Across an Energy Transducing Integral Membrane Protein Complex
31 May 2007  Online Presentations  Contributor(s): William A. Cramer
The cytochrome bc complexes of the mitochondrial respiratory and photosynthetic electron transport chains are heterooligomeric integral membrane proteins. These proteins are responsible for most...
http://nanohub.org/resources/2679

Coarse Graining of Crystalline Cellulose
24 Oct 2016  Tools  Contributor(s): Kuo Tian, Mehdi Shishehbor, Pablo Daniel Zavattieri
Bioinspired Crystalline NanoCellulose coarse graining toolkit
http://nanohub.org/resources/cgmcc

Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a LennardJones Liquid
15 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of...
http://nanohub.org/resources/4052

Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes
15 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform molecular dynamics simulations to calculate various properties of carbon nanotubes using LAMMPS and Tersoff potentials.
This assignment is to be...
http://nanohub.org/resources/4054

Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics
30 Jan 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical...
http://nanohub.org/resources/3940

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the...
http://nanohub.org/resources/4035