Open AccessThe effective energy transformation scheme as a special continuation approach to global optimization with application to molecular conformation
Author(s) -
Zhijun Wu
Publication year - 1996
Language(s) - English
Resource type - Reports
DOI - 10.2172/395617
Subject(s) - transformation (genetics) , generalization , isotropy , trace (psycholinguistics) , continuation , nonlinear system , class (philosophy) , mathematics , scheme (mathematics) , function (biology) , minification , energy minimization , global optimization , mathematical analysis , mathematical optimization , computer science , computational chemistry , physics , quantum mechanics , chemistry , artificial intelligence , biochemistry , linguistics , philosophy , evolutionary biology , biology , gene , programming language
This paper discusses a generalization of the function transformation scheme for global energy minimization applied to the molecular conformation problem. A mathematical theory for the method as a special continuation approach to global optimization is established. We show that the method can transform a nonlinear objective function into a class of gradually deformed, but {open_quote}smoother{close_quote} or {open_quotes}easier{close_quote} functions. An optimization procedure can then be applied to the new functions successively, to trace their solutions back to the original function. Two types of transformation are defined: isotropic and anisotropic. We show that both transformations can be applied to a large class of nonlinear partially separable functions including energy functions for molecular conformation. Methods to compute the transformation for these functions are given