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. adnan zahid

    I was born and raised in the heart of Islamabad and grew up a very outgoing and active child. Always staying proactive, I ventured into a lot of different activities to show my talent. I have...

    https://nanohub.org/members/335069

  2. The DFT calculation for Amorphous Silica is not able to process showing an error I am not able to understand.

    Q&A|Closed | Responses: 1

    Whenever I am trying to perform DFT calculation of any molecule there comes the type of error which is not understandable. The recent one being for amorphous Silica stating " from pp_check_file :...

    https://nanohub.org/answers/question/2483

  3. MIT Atomic-Scale Modeling Toolkit

    Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

    Tools for Atomic-Scale Modeling

  4. Thermal Conductivity Simulator

    Tools | 03 Oct 2020 | Contributor(s):: Md Shajedul Hoque Thakur, Md Mahbubul Islam

    Simulate thermal conductivity of Silicon using reverse non-equilibrium molecular dynamics simulations.

  5. Jonathan Patricio

    https://nanohub.org/members/304315

  6. Aminul Islam Olin

    https://nanohub.org/members/303815

  7. Issue in building large polymer system

    Q&A|Closed | Responses: 2

    Is it normal to see: "submitting polymer model to remote site ..." for more than 3 hrs for a large number of chains and monomers (100 chains and 1000 monomer). The simulation is still...

    https://nanohub.org/answers/question/2392

  8. MATE 370 Virtual Lab: Exploring Phase Transformations Through nanoHUB Nanomaterial Mechanics Explorer Tool

    Teaching Materials | 24 Sep 2020 | Contributor(s):: Mohsen B Kivy, Crystal Ipong

    This lab explores the kinetics of phase transformation using nanoHUB tools.

  9. Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory

    Presentation Materials | 24 Sep 2020 | Contributor(s):: Alejandro Strachan

    his hands-on tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. ...

  10. Molecular Dynamics Simulations for Propulsion Applications

    Online Presentations | 21 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.

  11. Refractory Complex Concentrated Alloy Melting Point Calculation

    Tools | 25 May 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

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

  12. 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...

  13. 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...

  14. 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...

  15. 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

  16. Rohit Goswami

    https://nanohub.org/members/282063

  17. Sourav Sahoo

    https://nanohub.org/members/281706

  18. 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

  19. JZ SPIN

    https://nanohub.org/members/278310

  20. Aleksander Joachim Tomanek

    https://nanohub.org/members/274940