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.
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...
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.
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. ...
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.
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
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...
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...
Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)
29 Apr 2020 | | Contributor(s):: Michael N Sakano, Alejandro Strachan
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
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
Aleksander Joachim Tomanek
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
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
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
29 Aug 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate density and total energy of gas molecules using NPT ensemble
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