Tags: molecular dynamics (MD)

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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 (101-120 of 187)

  1. MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids

    Online Presentations | 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...

  2. Atomistic Material Science

    Courses | 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.

  3. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    Online Presentations | 03 Nov 2011 | 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 Density Functional Theory and numerical approximations used in computer simulations.

  4. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    Online Presentations | 03 Nov 2011 | 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.

  5. 2d Ideal Gas Molecular Dynamics

    Tools | 01 Sep 2011 | Contributor(s):: Terence Musho, Greg Walker

    Simulation of a 2d molecular gas with specified temperature boundary conditions

  6. 1-D Chain Dispersions

    Tools | 01 Sep 2011 | Contributor(s):: Nicholas Roberts, Greg Walker

    1-D Chain of atoms, bases and layers to produce phonon dispersion

  7. Temperature Accelerated Dynamics

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

    Simulate temperature accelerated dynamics

  8. Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

    Online Presentations | 29 Jul 2011 | 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 will address how these reactive force fields can be trained against QM-data, thus greatly enhancing...

  9. nanoMATERIALS nanoscale heat transport

    0.0 out of 5 stars 

    Tools | 03 Nov 2010 | 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

  10. MiniMol: Minimal Molecular Simulation Tool

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

    Perform simple molecular dynamics and statics simulations.

  11. Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations

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    Courses | 18 Dec 2009 | 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 understanding of how materials work at molecular scales. The module consists of: i) Two introductory...

  12. Additional Tutorials on Selected Topics in Nanotechnology

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    Workshops | 23 Mar 2011 | 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.

  13. Stretching simulation of an alpha-helical protein domain

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    Tools | 10 Jan 2011 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman

    Uses steered molecular dynamics (SMD) to apply a tensile load to the ends of a molecule (such as an alpha-helical protein domain)

  14. OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

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    Online Presentations | 21 Jan 2011 | 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 DOE-funded Research Centers at Lawrence Berkeley National Laboratory.

  15. ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations

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

    Guest lecturer: Alejandro Strachan. 

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

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    Workshops | 20 Apr 2010

    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.

  17. MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate

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    Tools | 24 Aug 2010 | Contributor(s):: Lisa Felberg, Ignacio Franco, Martin McCullagh, Mark Ratner, George C. Schatz, Marcelo Carignano

    Estimates the force required for stretching a molecule and determines the potential of mean force along the extension coordinate.

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

    5.0 out of 5 stars 

    Online Presentations | 12 Oct 2010 | 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 simulations are run parallel in time to extend their total duration. The ParRep method is based on the...

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

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    Courses | 14 Sep 2010 | 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 constants and vibrational spectra of nano- structures and extended periodic materials.

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

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    Online Presentations | 09 Sep 2010 | Contributor(s):: Umesh V. Waghmare