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 (61-80 of 139)

  1. Lecture 3: Integration Algorithms

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:General guidelinesVerlet algorithmPredictor-corrector methods

  2. Lecture 3: simulation details and coarse grain approaches

    09 Jan 2008 | | Contributor(s):: Alejandro Strachan

    The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches (where mesoparticles describe groups of atoms) focusing on recent advances in theory that enable...

  3. Lecture 4: Temperature Control

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Velocity scalingHeat bath/reservoirStochastic methods

  4. Lecture 5: Boundary Conditions

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

  5. Lecture 6: Neighbor Lists

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Saving simulation timeVerlet listsCell lists

  6. Lecture 7: Initialization and Equilibrium

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Initial positionsInitial velocitiesEvaluating equilibrium

  7. Lecture 8: Static Properties

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Thermodynamic propertiesEntropic propertiesStatic structure

  8. Lecture 9: Dynamic Properties

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Time correlation functionsEinstein relationsGreen-Kubo relations

  9. Lectures on Molecular Dynamics Modeling of Materials

    09 Jan 2008 | | Contributor(s):: Alejandro Strachan

    Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials. Recent breakthroughs in methodologies and in first principles-based interatomic potentials significantly...

  10. Martensitic transformations with molecular dynamics

    21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to:Describe the atomistic process of martensitic, solid-solid phase transitionsCompare different martensitic alloys,...

  11. Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial

    01 Feb 2007 | | Contributor(s):: Alejandro Strachan

    Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomic-level processes that govern materials behavior and is playing an important role in our understanding of the new phenomena that arises in nanoscale and nanostructured materials and result in their unique...

  12. MD Simulation

    31 Mar 2008 | | Contributor(s):: Sanket S Mahajan, Ganesh Subbarayan, Xufeng Wang

    Code to perform Molecular Dynamics (MD) Simulations

  13. 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...

  14. MD simulations of shock loading

    11 Jun 2015 | | Contributor(s):: edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan

    Use MD simulation to study shocks in various materials including metals and energetics

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

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

    Guest lecturer: Alejandro Strachan. 

  16. Melting via molecular dynamics simulations

    10 Mar 2015 | | Contributor(s):: Alejandro Strachan

    In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You can visualize the atomic configuration as the temperature is increased and after melting. From the...

  17. Melting with molecular dynamics

    21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to:Understand the process of melting at atomic scalesIdentify effects of surfaces and specimen sizeDescribe differences...

  18. Micelle

    24 Jul 2006 | | Contributor(s):: Kunal Shah, Patrick Chiu, jing xu, Susan Sinnott

    Parallel Molecular Dynamics (MD) code that models surfactant structures in water and at liquid/solid interfaces.

  19. MiniMol: Minimal Molecular Simulation Tool

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

    Perform simple molecular dynamics and statics simulations.

  20. MIT Tools for Energy Conversion and Storage

    13 Sep 2009 | | Contributor(s):: Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner

    Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials