Adaptive Methods for Molecular Dynamics

Friday, July 27, 2007 - 10:15am - 10:35am
EE/CS 3-180
Tony Lelievre (Ecole Nationale des Ponts et Chaussees)
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.