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Polymatic: A Simulated Polymerization Algorithm
26 Mar 2013 | | 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 based on a number of defined bonding criteria. It works in conjunction with a simulation package to...
[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
06 Feb 2013 | | Contributor(s):: David M. Ceperley
Asif iqbal bhatti
[Illinois] Beckman Graduate Seminar: Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations
18 Dec 2012 | | 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 cellular morphogenesis, for example curving planar membranes into tubular membranes. However, it is...
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | | Contributor(s):: Elif Ertekin
Title: Advances in first-principles computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...
[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012 | | Contributor(s):: Emad Tajkhorshid
[Illinois] Molecular Dynamics
19 Jun 2012 | | Contributor(s):: Emad Tajkhorshid
MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012 | | 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 solids. Gas flow research demonstrates the importance of wall force field effects that penetrate...
Atomistic Material Science
03 Nov 2011 | | 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 approximations underlying the simulations and interpretation of their results.
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
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 Density Functional Theory and numerical approximations used in computer simulations.
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 | | Contributor(s):: Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
1-D Chain Dispersions
01 Sep 2011 | | Contributor(s):: Nicholas Roberts, Greg Walker
1-D Chain of atoms, bases and layers to produce phonon dispersion