
MSE 498 Lesson 15: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22079

Crack Propagation Simulation
13 Mar 2015  Tools  Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
http://nanohub.org/resources/crackpropsim

Homework assignment: learning about elastic constants via molecular dynamics simulations
11 Mar 2015  Teaching Materials  Contributor(s): Alejandro Strachan, David Ray Johnson
In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform a...
http://nanohub.org/resources/21949

Melting via molecular dynamics simulations
10 Mar 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You...
http://nanohub.org/resources/22025

IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
28 May 2014  Online Presentations  Contributor(s): Paul N. Patrone
In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important aminecured epoxies. We...
http://nanohub.org/resources/20312

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
http://nanohub.org/resources/20311

Molecular Dynamics Showcase
14 Oct 2013  Tools  Contributor(s): Michael McLennan, ChenYu Li, john stone, Aleksei Aksimentiev, George A. Howlett
View interesting features of a molecular dynamics trajectory file
http://nanohub.org/resources/mdshowcase

[Illinois] Physics 550 Biomolecular Physics
05 Sep 2013  Courses  Contributor(s): Klaus Schulten, Taekjip Ha
Physical concepts governing the structure and function of biological macromolecules; general properties, spatial structure, energy levels, dynamics and functions, and...
http://nanohub.org/resources/19299

Crystalline Cellulose  Atomistic Toolkit
05 Aug 2013  Tools  Contributor(s): Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Crystalline Cellulose  Atomistic Toolkit
http://nanohub.org/resources/ccamt

Polymatic: A Simulated Polymerization Algorithm
26 Mar 2013  Downloads  Contributor(s): Lauren Abbott, Coray Colina
Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system...
http://nanohub.org/resources/17278

[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
06 Feb 2013  Online Presentations  Contributor(s): David M. Ceperley
Professor Ceperley received his BS in physics from the University of Michigan in 1971 and his Ph.D. in physics from Cornell University in 1976. After one year at the University of Paris and a...
http://nanohub.org/resources/16719

[Illinois] Beckman Graduate Seminar: Membrane Sculpting by FBAR Domains Studied by Molecular Dynamics Simulations
18 Dec 2012  Online Presentations  Contributor(s): Hang Yu
Interplay between cellular membranes and their peripheral proteins drives many processes in eukaryotic cells. Proteins of the Bin/Amphiphysin/Rvs (BAR) domain family, in particular, play a role in...
http://nanohub.org/resources/16098

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
http://nanohub.org/resources/15919

[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012  Online Presentations  Contributor(s): Emad Tajkhorshid
…
http://nanohub.org/resources/14318

[Illinois] Molecular Dynamics
19 Jun 2012  Online Presentations  Contributor(s): Emad Tajkhorshid
…
http://nanohub.org/resources/14317

MD Simulations of Gas Flows in NanoChannels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012  Online Presentations  Contributor(s): Ali Beskok
This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nanoscale confined geometries, and interface thermal resistance between simple liquids and...
http://nanohub.org/resources/14133

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

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

Tutorial 2: Atomistic Material Science  Molecular Dynamics simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces the concept of molecular dynamics
(MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
http://nanohub.org/resources/11918

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