The effective energy transformation scheme as a special continuation approach to global optimization with application to molecular conformation
- Cornell Univ., Ithaca, NY (United States). Advanced Computing Research Institute
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.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- National Science Foundation, Washington, DC (United States); National Insts. of Health, Bethesda, MD (United States); Advanced Research Projects Agency, Washington, DC (United States)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 395617
- Report Number(s):
- MCS-P-442-0694; ON: DE97000546; TRN: 96:006293
- Resource Relation:
- Other Information: PBD: [1996]
- Country of Publication:
- United States
- Language:
- English
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