Lectures related to QM/MM Simulation: Blue Moon Ensemble Theory

Molecular Dynamics Simulations: Basics and Algorithms

Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.

Molecular Dynamics and Monte Carlo

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

Molecular Dynamics: Sampling and Thermostats

Explores molecular dynamics sampling, conservation laws, energy fluctuations, and various thermostats used for simulations.

Molecular Dynamics Simulations

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

Cosmological Puzzles: Dark Matter and Energy

Explores fundamental cosmological puzzles related to dark matter and energy.

Chemical Equilibria and Reactivity

Explores gas properties, pressure, ideal and real gases, energy in reactions, and gas laws.

Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

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

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