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JCB
2006

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

13 years 3 months ago
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...
Chandan K. Reddy, Hsiao-Dong Chiang
Added 13 Dec 2010
Updated 13 Dec 2010
Type Journal
Year 2006
Where JCB
Authors Chandan K. Reddy, Hsiao-Dong Chiang
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