Parallel global optimization methods for molecular configuration problems

Conference · Fri Dec 31 00:00:00 EST 1993

OSTI ID:54398

Byrd, R H; Oldenkamp, K P.B.; Derby, T; Schnabel, R B; Eskow, E; Triantafillou, C

The problem of finding the configuration that a molecular cluster assumes in nature is an important problem in the design and understanding of drugs, polymers, and other substances. This problem is naturally posed as finding the lowest minimizers of the potential energy function for the molecule cluster. We describe new parallel global optimization methods that we have designed to solve such problems, and our computational experience with them. These methods have succeeded in finding considerably lower energy configurations of clusters of 20 and 21 water molecules that have previously been discovered. Their parallel implementation raises interesting algorithmic issues.

• OSTI ID: 54398
• Report Number(s): DOE/ER/25151-1-Vol.1; CONF-930331-Vol.1; CNN: Grant AFOSR-90-0109; Grant DAAL 03-91-G-0151; Grant CCR-9101795; TRN: 94:007584-0033
• Resource Relation: Conference: 6. Society for Industrial and Applied Mathematics (SIAM) conference on parallel processing for scientific computing, Norfolk, VA (United States), 21-24 Mar 1993; Other Information: PBD: 1993; Related Information: Is Part Of Parallel processing for scientific computing: Proceedings. Volume 1; Sincovec, R.F.; Leuze, M.R. [eds.] [Oak Ridge National Lab., TN (United States)]; Keyes, D.E. [ed.] [Yale Univ., New Haven, CT (United States)]; Petzold, L.R. [ed.] [Minnesota Univ., Minneapolis, MN (United States)]; Reed, D.A. [ed.] [Illinois Univ., Chicago, IL (United States)]; PB: 522 p.
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
99 MATHEMATICS
COMPUTERS
INFORMATION SCIENCE
MANAGEMENT
LAW
MISCELLANEOUS
MOLECULES
DYNAMICS
POLYMERS
VAN DER WAALS FORCES
COMPUTERIZED SIMULATION
INTERMOLECULAR FORCES
PARALLEL PROCESSING
POTENTIAL ENERGY