Parallel Computation Chemistry Using Constraints: Final Report, LDRD 97-0301, Case 3504140000

Technical Report · Sun Nov 01 00:00:00 EST 1998

DOI:https://doi.org/10.2172/751006· OSTI ID:751006

Plantenga, Todd D

Computer modeling to estimate material properties, design chem/bio sensors, and evaluate protein-protein interactions all require solving force field equations for molecular structures that contain tens of thousands of covalently connected atoms. Potential energy minimization is a key step in the calculation, but stiff covalent bonding forces make optimization difficult and expensive. This two-year LDRD developed two classes of advanced minimization algorithms that were specialized for chemistry applications and distributed computing machines. The project led to two successful algorithms that were implemented in three Sandia computational chemistry codes to support various users.

• Research Organization: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 751006
• Report Number(s): SAND99-8201; TRN: AH200031%%108
• Resource Relation: Other Information: PBD: 1 Nov 1998
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ALGORITHMS
BINDING ENERGY
CHEMICAL BONDS
COMPUTERIZED SIMULATION
MOLECULAR STRUCTURE
POTENTIAL ENERGY
PROTEINS