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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...
[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...
[Illinois] Beckman Graduate Seminar: Membrane Sculpting by F-BAR 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...
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin
Title: Advances in first-principles 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...
[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
[Illinois] Molecular Dynamics
19 Jun 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
MD Simulations of Gas Flows in Nano-Channels 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 nano-scale confined geometries, and interface thermal resistance between simple liquids and...
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...
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 many-body Schrodinger equation in Hartree Fock and...
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
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.
2d Ideal Gas Molecular Dynamics
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27 Sep 2011 | Tools | Contributor(s): Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
1-D Chain Dispersions
23 Sep 2011 | Tools | Contributor(s): Nicholas Roberts, Greg Walker
1-D Chain of atoms, bases and layers to produce phonon dispersion
Temperature Accelerated Dynamics
13 Sep 2011 | Tools | Contributor(s): Justin Riley, Markus J. Buehler
Simulate temperature accelerated dynamics
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, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
nanoMATERIALS nanoscale heat transport
31 Aug 2011 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Non-equilibrium MD simulations of heat transport in nano-materials
MiniMol: Minimal Molecular Simulation Tool
15 Aug 2011 | Tools | Contributor(s): Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott
Perform simple molecular dynamics and statics simulations.
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 atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...
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.
OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.