Videos

Flexible control of the ensemble

May 22, 2009
Keywords:
  • Molecular
MSC:
  • 74A25
Abstract
For molecular dynamics to be useful for recovering macroscopically-relevant information (e.g. thermodynamic averages), it must be regulated by auxiliary control laws. Typically these would represent thermal or pressure controls. In this talk I will discuss a general family of stochastic-dynamic methods, including gentle thermostats which mildly perturb averaged dynamics and some very aggressive thermostats intended to enhance sampling of the canonical ensemble.