Atomisitc Modeling and Computation
The development of high-speed computers in recent years has made possible
numerical simulations of many physical processes at the atomistic scale.
This course will cover various topics in the area of
atomistic modeling and computation of materials with an emphasis
on biomolecules and fluid systems.
Topics to be covered include empirical force fields for the modeling of fluids
and biomolecules, symplectic integrators for Hamiltonian systems,
molecular dynamics simulation in various ensembles, Monte Carlo and kinetic
Monte Carlo method. More advanced topics such as constrained molecular
dynamics simulations, free energy calculations
and methods for treating barrier-crossing events will also be discussed.