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 …

https://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 many-body Schrodinger equation in Hartree Fock and …

https://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.

https://nanohub.org/resources/11918

Cap interaction between 2 nanotubes facing each other

Closed | Responses: 1

Is it possible to use nanomaterials simulation tool kit to compute the potential energy minima between the two capped nanotube facing each other?

https://nanohub.org/answers/question/724

Ripples and Warping of Graphene: A Theoretical Study

08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked …

https://nanohub.org/resources/9010

Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten

Computational Microscope All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are usually concerned …

https://nanohub.org/resources/6253

MSE 597G An Introduction to Molecular Dynamics

13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan

The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with …

https://nanohub.org/resources/5838

MSE 597G: An Introduction to Molecular Dynamics

13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

https://nanohub.org/resources/5760

Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics

08 Aug 2008 | Online Presentations | Contributor(s): Larry H. Scott, Omar N Sobh

There is considerable interest in the lateral organization of biological membranes. While membrane proteins obviously influence on the localized properties of membranes, the lipids themselves also …

https://nanohub.org/resources/5212