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Tags: MD simulations

All Categories (1-20 of 26)

  1. Designing meaningful MD simulations: The lithiation of Silicon

    25 Mar 2014 | Presentation Materials | Contributor(s): Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

    http://nanohub.org/resources/20701

  2. Marco Marín Suárez

    http://nanohub.org/members/98339

  3. 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

  4. Majid Mortazavi

    http://nanohub.org/members/89172

  5. Crystalline Cellulose - Atomistic Toolkit

    17 Jul 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

  6. anupam ghosh

    M.Sc. Physics (2007), 1 year experience in neuroscience (2008-09), 1.5 yrs experience in synthesis and characterization of Nickel nano-wires (2010-11), 1 year experience in simulation of...

    http://nanohub.org/members/81944

  7. 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...

    http://nanohub.org/resources/11916

  8. 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...

    http://nanohub.org/resources/11917

  9. 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.

    http://nanohub.org/resources/11918

  10. 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?

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

  11. Goranka Bilalbegovic

    http://nanohub.org/members/45672

  12. 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...

    http://nanohub.org/resources/9010

  13. 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...

    http://nanohub.org/resources/6253

  14. 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...

    http://nanohub.org/resources/5838

  15. MSE 597G: An Introduction to Molecular Dynamics

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

    http://nanohub.org/resources/5760

  16. 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...

    http://nanohub.org/resources/5212

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