Lecture

Atomic-Scale Modeling: Introduction & Hands-On

Related lectures (31)

Explores LJ and EAM interatomic potentials, fitting to material properties and challenges in empirical potential fitting.

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Protein Folding Simulations

Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.

Car-Parrinello molecular dynamics

Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.

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Uncertainty Quantification for Coarse-Grained Molecular Dynamics

Delves into uncertainty quantification in molecular dynamics, focusing on aerospace materials, modeling decisions, and coarse-grained dynamics.

Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Activated Events: Molecular Simulations

Explores molecular simulations, enhanced sampling techniques, reaction coordinates, and rare event sampling methods in complex systems.

Classical Mechanics and Molecular Dynamics

Covers classical mechanics, molecular dynamics, integrators, constant-temperature simulations, and melting point calculations for aluminum.

Atomistic Machine Learning: Physics and Data

Explores Atomistic Machine Learning, integrating physical principles into models to predict molecular properties accurately.

Interatomic Potentials for Materials

Explores advances in interatomic potentials for materials, focusing on accuracy, multi-scale modeling, and challenges in creating reactive potentials.

Structure Modeling with Jupyter Notebooks

Explores structure modeling exercises using Jupyter Notebooks for better understanding equations and related phenomena.

Generalized Langevin Equations

Explores Generalized Langevin Equations and their computational implications in molecular dynamics simulations, emphasizing the impact of noise details on particle trajectories.

Molecular Dynamics Basics

Covers the fundamentals of Molecular Dynamics, including the Ergodic Hypothesis, force fields, and periodic boundary conditions.

Molecular Dynamics Basics

Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.

Hierarchical Multi-scale Modeling of Molecular Systems

Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.

Computational Methods: Paths and Strings

Covers computational methods focusing on paths and strings, including examples of concatenation, regex elements, and string operations.

Classical Molecular Dynamics Simulations

Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.

Molecular dynamics under constraints

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Hybrid QM/MM Approaches

Covers Hybrid QM/MM Approaches, explaining system partitioning, MM potential forms, and practical QM/MM implementation.