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SMMDS Lecture 3: Lagrangian Mechanics II
Online Presentations | 18 Jul 2024 | Contributor(s):: Ming Chen
This lecture continues the discussion on Lagrangian Mechanics, including discussion on generalized coordinates and some examples.
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SMMDS Lecture 2: Lagrangian Mechanics I
Online Presentations | 17 Jul 2024 | Contributor(s):: Ming Chen
This lecture introduce a different formulism of classical mechanics: Lagrangian mechanics. Lagrangian mechanics provides a systematic way to generate time evolution equations for a many-body system.
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SMMDS Lecture 8: Molecular Dynamics Simulation - Coulomb Interaction and Ewald Summation
Online Presentations | 10 Jul 2024 | Contributor(s):: Ming Chen
This lecture introduce the detailed methods of calculating Coulomb interactions and the Ewald summation method.
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Theories in Statistical Mechanics and Molecular Dynamics Simulations
Courses | 20 Jun 2024 | Contributor(s):: Ming Chen
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SMMDS Lecture 9: Molecular Dynamics Simulation - Ewald Summation
Online Presentations | 20 Jun 2024 | Contributor(s):: Ming Chen
This lecture introduce the detailed theoretical background and implementation of Ewald Summation/Particle Mesh Ewald Summation.
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Theories in Statistical Mechanics and Molecular Dynamics Simulations: 1
Online Presentations | 03 Jun 2024 | Contributor(s):: Ming Chen
Welcome to the theories in Statistical Mechanics and Molecular Dynamics Simulation! Have you been puzzled on what to learn after elementary statistical mechanics? Have you had questions on why there are so many options in an input file for a MD simulation package? Are you...
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Simplifying Computational Simulations: Using Large Language Models for Automated Research in Materials Science
Online Presentations | 22 May 2024 | Contributor(s):: Ethan Holbrook
In this hands-on workshop, we will explore the transformative role of Large Language Models (LLMs) in computational materials science, emphasizing their integration into the LAMMPS molecular dynamics (MD) simulation framework. ...
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Building a nanoHUB Graphical Interface for Exploring Protein Dynamics and Spectroscopy: the PigmentHunter App
Online Presentations | 18 Apr 2024 | Contributor(s):: Safa Ahad
Running and analyzing protein molecular dynamics (MD) simulations can be time consuming and tedious. In this webinar, we introduce PigmentHunter , an online nanoHUB tool that enables “point-and-click” MD-based simulation of excitonic spectra of chlorophyll proteins based on PDB...
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Thermal Transport in Layered Materials, Devices, and Systems
Online Presentations | 11 Apr 2024 | Contributor(s):: Eric Pop
The thermal properties of layered materials (like graphene and MoS2) are an active area of investigation, particularly due to their anisotropic and tunable thermal conductivity. We have studied their behavior as part of transistors, where self-heating is a major challenge for performance and...
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Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling
Online Presentations | 07 Dec 2023 | Contributor(s):: Lyudmila V. Slipchenko
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Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler
Online Presentations | 14 Jul 2023 | Contributor(s):: Tongtong Shen
In this talk, I will showcase how atomic-level simulations can lead to a more fundamental understanding of PAN crystal structures and guide you through an interactive Polymer Modeler powered by nanoHUB.
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Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero
We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.
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LAMMPS Data File Generator Tool Demo
Online Presentations | 15 Apr 2022 | Contributor(s):: Carlos Miguel Patiño
A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE program.
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Visualization Dashboard for MPCAs
Tools | 09 Mar 2022 | Contributor(s):: Juan Carlos Verduzco Gastelum, Zachary D McClure, Alejandro Strachan
Sim2L Visualization Dashboard for Multi-Principal Component Allloys
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Designing Machine Learning Surrogates for Molecular Dynamics Simulations
Online Presentations | 25 Nov 2021 | Contributor(s):: JCS Kadupitiya
Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC) methods are powerful tools for investigating and extracting the microscopic mechanisms characterizing the properties of soft materials such as self-assembled nanoparticles, virus capsids, confined electrolytes,...
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Active Learning Workflow for MPCAs
Tools | 05 Oct 2021 | Contributor(s):: Juan Carlos Verduzco Gastelum, David Enrique Farache, Zachary D McClure, Saaketh Desai, Alejandro Strachan
Active learning workflow for MPCAs using MD simulation tool MeltHEAS for optimized melting temperatures
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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
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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.
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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.
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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. ...