Tags: molecular dynamics (MD)

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. Jonathan Patricio

    https://nanohub.org/members/304315

  2. Issue in building large polymer system

    Closed | Responses: 1

    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

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

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

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

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

    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. ...

  5. Molecular Dynamics Simulations for Propulsion Applications

    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.

  6. Refractory Complex Concentrated Alloy Melting Point Calculation

    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

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

    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...

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

    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...

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

    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...

  10. Unsupervised learning using dimensionality reduction via matrix decomposition

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

    Learn PCA and NMF via chemistry example

  11. Rohit Goswami

    https://nanohub.org/members/282063

  12. Sourav Sahoo

    https://nanohub.org/members/281706

  13. High Entropy Alloy Melting Point Calculation

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

    Calculate melting point of high entropy alloys through phase coexistence method

  14. Aleksander Joachim Tomanek

    https://nanohub.org/members/274940

  15. Nanoparticle Shape Lab

    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

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

    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

  17. Materials Science Modules with Molecular Dynamics

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

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

  18. Yang Hu

    https://nanohub.org/members/260238

  19. NPT Simulator

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

    Calculate density and total energy of gas molecules using NPT ensemble

  20. Radial Distribution Function Calculator

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

    This tools calculates the radial distribution function of gas molecules