Generalized Langevin Equations

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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.

Recovering dynamical properties: Path Integral Methods

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

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.

Equilibrium GLE sampling

Explores optimizing Equilibrium GLE sampling efficiency and custom-tailored thermostats in atomistic modeling.

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.

Combining GLEs and PIMD

Explores combining GLEs and PIMD for fast, accurate simulations in atomistic modeling.

Molecular Dynamics Simulations

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

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 and integrators

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

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