Hierarchical Multi-scale Modeling of Molecular Systems

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

Molecular Dynamics and Monte Carlo: Computational Environment

Covers the computational environment for Molecular Dynamics and Monte Carlo exercises, emphasizing theoretical understanding over coding skills.

Molecular Dynamics Simulations

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

Effective Dynamics for Stochastic Differential Equations

Explores effective dynamics for non-reversible stochastic differential equations, covering molecular dynamics, bottlenecks, coarse-graining, and free-energy connection.

QM/MM Hybrid Methods

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

Computer Simulation: Early Days and Monte Carlo Method

Explores the early days of computer simulation, focusing on the Monte Carlo method and its evolution in scientific research.

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Quantum to Classical Mechanics: MD & MC Simulations

Covers Molecular Dynamics and Monte Carlo Simulations, transitioning from Quantum to Classical Mechanics in computational chemistry.

Path Integral Methods: Efficient Energy Estimators

Covers advanced path integral methods for deriving efficient energy estimators in molecular dynamics simulations.

Atomic-Scale Modeling: Introduction & Hands-On

Offers a hands-on introduction to atomic-scale modeling through Jupyter notebooks, focusing on fundamental materials science concepts.