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  1. moleculardynamics x
  1. Structural Analysis for Molecular Dynamics Trajectories

    03 Mar 2019 | Presentation Materials

    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 | Tools

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

  3. Nanoscale tensile testing with molecular dynamics

    21 Feb 2019 | Teaching Materials

    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...

  4. Melting with molecular dynamics

    21 Feb 2019 | Teaching Materials

    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. Martensitic transformations with molecular dynamics

    21 Feb 2019 | Teaching Materials

    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,...

  6. Ductile and brittle failure in metals with molecular dynamics

    20 Feb 2019 | Teaching Materials

    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...

  7. Dislocation structure and propagation with molecular dynamics

    20 Feb 2019 | Teaching Materials

    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...

  8. Calculating heat of fusion of polyethylene using Polymer Modeler

    28 Jan 2019 | Teaching Materials

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

  9. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    06 Dec 2018 | Presentation Materials

    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...

  10. FunUQ for MD

    22 Oct 2018 | Tools

    Functional uncertainty quantification for molecular dynamics

  11. Combustion in Nanobubbles (generated from water electrolysis)

    27 Aug 2018 | Presentation Materials

    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...

  12. LAMMPS Structure Analysis Toolkit

    01 Aug 2018 | Tools

    Perform structural analysis on trajectories in LAMMPS dump format

  13. LAMMPS Data-File Generator

    18 Mar 2019 | Tools

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

  14. Atomistic Polymer Workflow Notebook

    18 Mar 2019 | Tools

    Run PolymerModeler and nuSIMM tools to create atomistic polymer systems

  15. THERMAL CNT

    18 Mar 2019 | Tools

    Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method

  16. Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?

    18 Mar 2019 | Presentation Materials

    Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

  17. Structure-Force Field Generator for Molecular Dynamics Simulations

    18 Mar 2019 | Online Presentations

    Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...

  18. Multiscale Modelling of Nanoparticle Suspensions

    18 Mar 2019 | Online Presentations

    In the present work a multiscale modelling approach is implemented to relate the nanoscale phenomena to the macroscopic bulk properties of nano-suspensions. Specifically, Molecular Dynamics (MD) simulations and Brownian Dynamics (BD) are synergistically integrated to understand the mechanisms...

  19. Glass transition temperature notebook

    18 Mar 2019 | Tools

    Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook

  20. Vacancy Formation Energy with MD

    18 Mar 2019 | Tools

    Calculate vacancy formation energy with molecular dynamics and various atomic interaction models