Exploring dynamic pathways by action-derived molecular dynamics

Action-derived molecular dynamics for the simulation of rare event and slow mode systems is reviewed. Theoretical background, implementation details, and comparison with other methods are presented. Numerical examples demonstrated include the structural formation and transformation of carbon fullerenes, and molecular reconfiguration of alanine dipeptide and valine dipeptide. It is shown that the action-derived molecular dynamics is efficient to explore the dynamic pathways of various chemical reactions.

Keywords: transition pathway, activation energy, action-derived molecular dynamics, rare event systems, slow mode systems, simulation, carbon fullerenes, molecular reconfiguration, alanine dipeptide, valine dipeptide, dynamic pathways, nanotechnology, Korea