Speaker
Dr
Danny Perez
(Los Alamos National Laboratory)
Description
Modifying or biasing the dynamics of atomistic systems can result in faster mixing and convergence of thermodynamic observables, but it generally yields non-physical kinetics. I will introduce a family of so called "Accelerated Molecular Dynamics" methods that are specifically designed to produce statistically accurate "state-to-state" dynamics for metastable systems at a much reduced computational cost compared to brute force molecular dynamics. I will discuss the basics of the methodology, as well as implementation on parallel computers.