Adaptive Methods for Molecular Dynamics
Friday, July 27, 2007 - 10:15am - 10:35am
Stochastic dynamics to compute free energy differences are widely used in computational chemistry and biology. Many recent methods rely on complex Markov processes (non-homogeneous or non-linear processes). Examples of such methods are exponential reweighting of non-equilibrium paths (Jarzynski equality) and Adaptive Biasing Force (ABF) techniques. A unifying presentation of adaptive methods is proposed. We also prove the convergence of a certain class of adaptive methods. Finally, we present an efficient implementation of adaptive dynamics using an interacting particle system with birth death processes.