Lectures in course CH-351: Molecular dynamics and Monte-Carlo simulation

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

Random Processes and Monte Carlo Simulation

Explores random processes with given probabilities and Monte Carlo simulation, emphasizing the Metropolis algorithm and stochastic matrices.

Monte Carlo Moves in Simulation

Explores Monte Carlo moves in simulation, including trial moves and biased moves, comparing Monte Carlo with Molecular Dynamics.

Classical Mechanics: Newton, Lagrange, Hamilton

Covers classical mechanics, including Newton's, Lagrange's, and Hamilton's formulations for calculating particle positions over time.

Numerical Integration of EOMS

Covers numerical integration methods for equations of motion and energy conservation in MD simulations.

Conservation of Total Energy

Explores the conservation of total energy in systems with time-independent potential energy, demonstrating its constancy and importance in verifying numerical integration accuracy.

Molecular Dynamics Simulations

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