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Tags: molecular dynamics

Description

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.

Resources (21-40 of 104)

  1. [Illinois] Molecular Dynamics

    19 Jun 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid

    http://nanohub.org/resources/14317

  2. 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...

    http://nanohub.org/resources/14133

  3. 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

  4. 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

  5. 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

  6. 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

    http://nanohub.org/resources/smdc

  7. 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

    http://nanohub.org/resources/1dchainmd

  8. Temperature Accelerated Dynamics

    03 May 2011 | Tools | Contributor(s): Justin Riley, Markus J. Buehler

    Simulate temperature accelerated dynamics

    http://nanohub.org/resources/tad

  9. 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...

    http://nanohub.org/resources/11774

  10. nanoMATERIALS nanoscale heat transport

    03 Nov 2010 | 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

    http://nanohub.org/resources/nmstthermal

  11. MiniMol: Minimal Molecular Simulation Tool

    18 Mar 2011 | Tools | Contributor(s): Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott

    Perform simple molecular dynamics and statics simulations.

    http://nanohub.org/resources/minimol

  12. 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...

    http://nanohub.org/resources/8037

  13. 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.

    http://nanohub.org/resources/11041

  14. 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...

    http://nanohub.org/resources/10507

  15. Uncertainty Quantification of Molecular Dynamics Simulations

    31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    A full course, "Introduction to Uncertainty Quantification" is offered on memsHUB.org. ME597/AAE590: Introduction to Uncertainty Quantification NNSA Center for Prediction of Reliability,...

    http://nanohub.org/resources/10693

  16. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    18 Jan 2011 | Workshops

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.

    http://nanohub.org/resources/8878

  17. Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

    12 Oct 2010 | Online Presentations | Contributor(s): Ashlie Martini

    This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic...

    http://nanohub.org/resources/9856

  18. Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

    14 Sep 2010 | Courses | Contributor(s): Umesh V. Waghmare

    This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force...

    http://nanohub.org/resources/9716

  19. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to...

    http://nanohub.org/resources/9684

  20. Polymer Modeler

    28 Jun 2010 | Tools | Contributor(s): Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan

    Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties

    http://nanohub.org/resources/polymod

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.