Concept

Molecular dynamics

Related lectures (31)

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

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

QM/MM Hybrid Methods

Explores the integration of quantum mechanics and molecular mechanics in computational chemistry using CP2K software.

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.

Uncertainty Quantification for Coarse-Grained Molecular Dynamics

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

Quantum Dynamics: Trajectory-Based Solutions

Explores quantum dynamics with trajectories and their applications in nonadiabatic dynamics and coupling with external fields.

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.

Molecular dynamics under constraints

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

Quasi-Stationary Distribution: Molecular Dynamics Modeling

Explores the quasi-stationary distribution approach in molecular dynamics modeling, covering Langevin dynamics, metastability, and kinetic Monte Carlo models.

Protein Folding Simulations

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

Molecular Dynamics Basics

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

Molecular Dynamics Simulations

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

Molecular Dynamics Basics

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

Recovering dynamical properties: Path Integral Methods

Explores deconvolution of GLE spectra to predict and extract dynamical properties from MD.

Molecular dynamics and integrators

Explores molecular dynamics, integrators, trajectory generation, and error monitoring in atomistic modeling.

Classical Molecular Dynamics Simulations

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

Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

Covers the general method and SHAKE algorithm for constraints in Molecular Dynamics.

Atomistic Machine Learning: Physics and Data

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

Molecular Dynamics and Monte Carlo

Covers computational methods for molecular systems at finite temperature, emphasizing stochastic sampling and time evolution simulations.

Classical Mechanics and Molecular Dynamics

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