
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

Zhao Li
http://nanohub.org/members/115622

Stephan Lloyd Watkins
http://nanohub.org/members/111453

Fernando Cruz
http://nanohub.org/members/111001

Luca Bergamasco
http://nanohub.org/members/108824

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

rajesh prasanth
http://nanohub.org/members/89990

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

Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
ABINIT
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
http://nanohub.org/wiki/MaterialScienceSimulationTools

Vikram Kulkarni
Bachelor of Science: Carnegie Mellon University 2010.Master of Science: Rice University 2013.
http://nanohub.org/members/88100

[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

Roberto Rivelino
I’m Roberto Rivelino, Associate Professor of Physics at Federal University of Bahia, Salvador, Bahia, Brazil. My research interests are in molecular and condensed matter physics. Currently, I...
http://nanohub.org/members/86640

Sam Reeve
My research focuses on molecular dynamics (MD) simulations and uncertainty quantification. I developed functional uncertainty quantification (FunUQ) for MD in order to quantify and understand...
http://nanohub.org/members/85981

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

Frederick R Phelan Jr.
http://nanohub.org/members/82987

AhmedAmine Homman
http://nanohub.org/members/82074

YI ZHANG
http://nanohub.org/members/81272

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