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… (More)
DOI: 10.1089/cmb.2006.13.745


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