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.

All Categories (1-20 of 190)

  1. Structural Analysis for Molecular Dynamics Trajectories

    03 Mar 2019 | | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and  (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...

  2. LAMMPS driver tool for potential calibration

    24 Feb 2019 | | Contributor(s):: Saaketh Desai, Alejandro Strachan

    Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

  3. 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,...

  4. 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...

  5. Nanoscale tensile testing 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 single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to:Observe how slip planes in single-crystal nanowires are formed and...

  6. Dislocation structure and propagation with molecular dynamics

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

    In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals. During the learning module you will be able to:Distinguish edge and screw dislocations in...

  7. Ductile and brittle failure in metals with molecular dynamics

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

    In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to:Distinguish the atomistic mechanisms of ductile and...

  8. Rajmohan Muthaiah

    http://nanohub.org/members/222059

  9. Sanda Moldovean

    http://nanohub.org/members/221982

  10. Chris Jones

    http://nanohub.org/members/221455

  11. Calculating heat of fusion of polyethylene using Polymer Modeler

    28 Jan 2019 | | Contributor(s):: Lorena Alzate-Vargas, Benjamin P Haley, Alejandro Strachan

    The main objective of this Learning Module is to determine the heat of fusion of a polytheylene sample using molecular dynamics.

  12. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    06 Dec 2018 | | Contributor(s):: Gyuchul Park, Alejandro Strachan

    Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:1. The number of displaced atoms/interstitials with respect to time when the...

  13. FunUQ for MD

    22 Oct 2018 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    Functional uncertainty quantification for molecular dynamics

  14. Combustion in Nanobubbles (generated from water electrolysis)

    27 Aug 2018 | | Contributor(s):: Shourya Jain, Li Qiao

    A long-pursued goal, which is also a grand challenge, in nanoscience and nanotechnology is to create nanoscale devices, machines and motors that can do useful work. However, loyal to the scaling law, combustion would be impossible at nanoscale be- cause the heat loss would profoundly dominate...

  15. LAMMPS Structure Analysis Toolkit

    01 Aug 2018 | | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    Perform structural analysis on trajectories in LAMMPS dump format

  16. Shobhit Sanjeev Chaturvedi

    http://nanohub.org/members/191633

  17. Sumit Kumar Sinha

    Completed my B.Tech (Mechanical engineering), M.tech (Design & Manufacturing) from National Institute of Technology Silchar, India & currently pursuing my Ph.D. from Malaviya National Institute of...

    http://nanohub.org/members/189614

  18. Dinesh Kumar

    http://nanohub.org/members/189551

  19. Serge Raymond Maalouf

    http://nanohub.org/members/183454

  20. LAMMPS Data-File Generator

    01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan

    This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.