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Lecture 7: Molecular Dynamics Simulation: Calculating Non-bounded Interactions in Real Space
Online Presentations | 25 Jul 2024 | Contributor(s):: Ming Chen
This lecture discusses details about how to calculate non-bounded interactions in real space.
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Lecture 6: Molecular Dynamics Simulation: Common Force Field Forms
Online Presentations | 25 Jul 2024 | Contributor(s):: Ming Chen
This lecture introduce a type of approximated potential energy function: force fields. A set of common function forms used for simulating molecular systems are discussed.
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SMMDS Lectue 5: Potential Energy Function
Online Presentations | 19 Jul 2024 | Contributor(s):: Ming Chen
This lecture introduce the potential energy function used in Lagrangian mechanics and Hamiltonian machanics. Specifically, the lecture introduce how to use quantum mechanics to generate a potential energy function for molecules and materials.
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SMMDS Lecture 4: Hamiltonian Mechanics
Online Presentations | 19 Jul 2024 | Contributor(s):: Ming Chen
This lecture introduce a third formulism of classical mechanics: Hamiltonian Mechanics. Hamiltonian Mechanics provides a fundamental theory for molecular dynamics simulation.
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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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Jun 09 2023
Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler
Exploring the Nano World: Building Nanoscale Structures with Polymer ModelerPresenter:Dr. Tongtong (Tanya) Shen, AppleDate and Time:June 9, 2023; 2:00 - 3:00 PM EDTRegister hereAbstract:The...
https://nanohub.org/events/details/2263
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Ian Harreschou
https://nanohub.org/members/393937
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Jeevan Patra
https://nanohub.org/members/392378
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Edgar Mixcoha
I want to be a scientific leader in the development of rational new drugs, vaccine design, and description of biological systems using computational chemistry approaches such as Molecular Dynamics...
https://nanohub.org/members/389676
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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.