A parallel global optimization method for solving molecular cluster and polymer conformation problems
- Univ. of Colorado, Boulder, CO (United States); and others
Identifying the conformations that a molecular cluster or polymer assumes in nature is an important problem with many practical applications in biology and medicine. It is believed that the naturally occurring molecular conformations minimize or nearly minimize the potential energy of the molecular cluster or polymer. The problem of finding the molecular configuration(s) with the lowest potential energy is a challenging global optimization problem with a potentially huge number of local solutions over a very large parameter space. We have developed a method to solve these types of problems, and have experimented with both molecular cluster and polymer applications, with very promising results. We have implemented the method on powerful massively parallel computers because of the enormous computational requirements of solving these types of problems. The parallel algorithms are interesting asynchronous, multi-level parallel algorithms.
- OSTI ID:
- 125471
- Report Number(s):
- CONF-950212-; CNN: Grant AFOSR-90-0109; Grant F49620-94-1-0101; Grant DAAL03-91-G-0151; Grant DAAH04-94-G-0228; Grant CDA-8922510; Grant CCR-9101795; TRN: 95:005768-0015
- Resource Relation:
- Conference: 7. Society for Industrial and Applied Mathematics (SIAM) conference on parallel processing for scientific computing, San Francisco, CA (United States), 15-17 Feb 1995; Other Information: PBD: 1995; Related Information: Is Part Of Proceedings of the seventh SIAM conference on parallel processing for scientific computing; Bailey, D.H.; Bjorstad, P.E.; Gilbert, J.R. [eds.] [and others]; PB: 894 p.
- Country of Publication:
- United States
- Language:
- English
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