
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
06 Jul 2013  Tools  Contributor(s): Michael McLennan
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
17 Jul 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
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
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http://nanohub.org/resources/14318

[Illinois] Molecular Dynamics
19 Jun 2012  Online Presentations  Contributor(s): Emad Tajkhorshid
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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
01 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

1D Chain Dispersions
01 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

Temperature Accelerated Dynamics
03 May 2011  Tools  Contributor(s): Justin Riley, Markus J. Buehler
Simulate temperature accelerated dynamics
http://nanohub.org/resources/tad

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011  Online Presentations  Contributor(s): Adri van Duin
This lecture will describe how the traditional, nonreactive FFconcept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
http://nanohub.org/resources/11774

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