Name
Title | ||
|---|---|---|
Development of high performance scientific components for interoperability of computing packages |
Abstract | ||
|---|---|---|
Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. Developing a chemistry algorithm is a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of our work. We achieve this interoperability by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this paper, we present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. This paper also demonstrates the performance evaluation of these CCA compliant components to show the feasibility of the proposed approach and finally discusses the current research issues. |
Year | Venue | Keywords |
|---|---|---|
2009 | SpringSim | common component architecture,important computational chemistry methodology,chemistry computational package,large quantum chemistry package,molecular mechanics,chemistry algorithm,different research effort,different design pattern,different communication pattern,high performance,scientific component,cca compliant component,interoperability,software design,resource sharing,quantum chemistry,qm mm,process integration,component based software engineering,design pattern,computational chemistry,quantum mechanics |
Field | DocType | Citations |
Software design,Simulation,Computer science,Interoperability,Common Component Architecture,Software design pattern,Interfacing,Component-based software engineering,Shared resource,GAMESS | Conference | 0 |
PageRank | References | Authors |
0.34 | 10 | 7 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Teena P. Gulabani | 1 | 0 | 0.34 |
| Masha Sosonkina | 2 | 272 | 45.62 |
| Mark S. Gordon | 3 | 283 | 25.73 |
| Curtis L. Janssen | 4 | 112 | 10.46 |
| Joseph P. Kenny | 5 | 208 | 17.98 |
| Heather Netzloff | 6 | 0 | 0.68 |
| Theresa L. Windus | 7 | 229 | 30.66 |