Molecular Dynamics: Sampling and Thermostats

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Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and Maxwell-Boltzmann distribution in molecular dynamics simulations.

Molecular dynamics and integrators

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

Atomistic Computer Modelling of Materials: Simulating and Sampling

Covers simulating and sampling in atomistic computer modelling of materials.

Thermodynamics and phase space sampling

Covers the computation of observables through probability distributions and the significance of efficient importance sampling in simulations.

Sampling a Probability Distribution

Explores sampling a probability distribution and structure functions in statistical analysis.

Efficiency of Sampling: Ergodicity and Autocorrelation Functions

Explores the efficiency of sampling in molecular dynamics, focusing on ergodicity and autocorrelation functions.

Natural Language Generation: Decoding Techniques and Training Challenges

Covers decoding methods and training challenges in natural language generation.

Markov Chain: Configuration Sampling

Introduces the concept of a Markov process and chain in configuration sampling.

Efficient Stochastic Numerical Methods

Explores efficient stochastic numerical methods for modeling and learning, covering topics like the Analytical Engine and kinase inhibitors.

Sampling the Canonical Ensemble

Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and molecular dynamics control of temperature.