A Stability Boundary Based Method for Finding Saddle Points on Potential Energy Surfaces

The task of finding saddle points on potential energy surfaces plays a crucial role in understanding the dynamics of a micromolecule as well as in studying the folding pathways of macromolecules like proteins. The problem of finding the saddle points on a high dimensional potential energy surface is transformed into the problem of finding decomposition points of its corresponding nonlinear dynamical system. This paper introduces a new method based on TRUST-TECH (TRansformation Under STability reTained Equilibria CHaracterization) to compute saddle points on potential energy surfaces using stability boundaries. Our method explores the dynamic and geometric characteristics of stability boundaries of a nonlinear dynamical system. A novel trajectory adjustment procedure is used to trace the stability boundary. Our method was successful in finding the saddle points on different potential energy surfaces of various dimensions. A simplified version of the algorithm has also been used to find...

• Type: Journal
• Year: 2006
• Where: JCB
• Authors: Chandan K. Reddy, Hsiao-Dong Chiang
• Keywords: JCB 2006, Nonlinear Dynamical System, Potential Energy, Saddle Points