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Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.
Frederick R Phelan Jr.
Polymatic: A Simulated Polymerization Algorithm
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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 based …
[Illinois] Beckman Grad Seminar: Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations
18 Dec 2012 | Online Presentations | Contributor(s): Hang Yu
Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations Hang Yu October 31, 2012 Interplay between cellular membranes and their peripheral proteins drives many processes …
[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 …
applied physics, material simulation
[Illinois] MMS 2012: Molecular Dynamics Software (NAMD)
09 Jul 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, …
[Illinois] MMS 2012: 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 …
Full version as a Word document: (file:MSE_550_Polymer_Modeler_Report.docx not found) Presentation for MSE 550: (file:MSE_550_Polymer_Modeler_Presentation.pptx not found) Abstract The use of …
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
01 Sep 2011 | Tools | Contributor(s): Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
1-D Chain Dispersions
01 Sep 2011 | Tools | Contributor(s): Nicholas Roberts, Greg Walker
1-D Chain of atoms, bases and layers to produce phonon dispersion
Temperature Accelerated Dynamics
03 May 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
29 Jul 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 …
I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational …
Chandra Veer Singh
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