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.

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  1. Molecular Dynamics Simulations for Propulsion Applications

    Online Presentations | 26 Aug 2020 | Contributor(s):: Li Qiao

    In this talk, Prof. Qiao will discuss the use of molecular dynamics simulations to examine thermodynamics, transport properties, and fluid models of supercritical fuel systems.

  2. Refractory Complex Concentrated Alloy Melting Point Calculation

    Tools | 28 May 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of BCC-type high entropy alloys through phase coexistence method

  3. Parsimonious Neural Networks Learn Classical Mechanics and Can Teach It

    Papers | 15 May 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan

    We combine neural networks with genetic algorithms to find parsimonious models that describe the time evolution of a point particle subjected to an external potential. The genetic algorithm is designed to find the simplest, most interpretable network compatible with the training data. The...

  4. Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (2nd offering)

    Online Presentations | 30 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...

  5. Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)

    Online Presentations | 29 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...

  6. Unsupervised learning using dimensionality reduction via matrix decomposition

    Tools | 14 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    Learn PCA and NMF via chemistry example

  7. Rohit Goswami

    https://nanohub.org/members/282063

  8. Sourav Sahoo

    https://nanohub.org/members/281706

  9. High Entropy Alloy Melting Point Calculation

    Tools | 05 Mar 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of high entropy alloys through phase coexistence method

  10. JZ SPIN

    https://nanohub.org/members/278310

  11. Aleksander Joachim Tomanek

    https://nanohub.org/members/274940

  12. Nanoparticle Shape Lab

    Tools | 10 Jan 2020 | Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao

    Simulates the low-energy shapes of nanocontainers over a wide range of solution conditions

  13. LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)

    Tools | 27 Nov 2019 | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam

    Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations

  14. Materials Science Modules with Molecular Dynamics

    Series | 25 Nov 2019 | Contributor(s):: Sam Reeve, Alejandro Strachan

    This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech

  15. Yang Hu

    https://nanohub.org/members/260238

  16. NPT Simulator

    Tools | 29 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate density and total energy of gas molecules using NPT ensemble

  17. Radial Distribution Function Calculator

    Tools | 25 Jul 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    This tools calculates the radial distribution function of gas molecules

  18. Md Shajedul Hoque Thakur

    https://nanohub.org/members/232908

  19. Gas Diffusion Coefficient in Metal Organic Frameworks

    Tools | 28 May 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz

    Calculates gas self diffusion coefficient in metal organic frameworks

  20. Structural Analysis for Molecular Dynamics Trajectories

    Presentation Materials | 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...