(36a) Simulation Methods for the Thermodynamics and Kinetics of Complex Systems

This talk will review of some of the recent developments on the methodology for simulating of both equilibrium and kinetic properties. For equilibrium systems, a framework for the simulation of both isothermal and non-isothermal ensembles will be described to show how it can be used to generalize methods to simulate density of states of free-energy functions for a wide range of conditions. Optimized expanded ensembles for simulations involving molecular insertion and deletions will also be described. For kinetic properties, the focus will be on methods to sample rare events, in particular, on a class of transition path sampling methods known as forward flux sampling. In this context, a technique will be described that allows a suitable selection of effective reaction coordinates. In all cases, sample applications will be presented to illustrate some of the strengths and limitations of the methods, and to help identify where future productive directions may lie.