In the paper we present the EU funded DORII project (RI-213110). SEAGrid science gateway serves more than 500 users while more than 1000 users use ParamChem services such as atom typing and initial force field parameter guess at present. Long-term storage of user data is handled by tertiary data archival mechanisms. ParamChem has integrated CGenFF (CHARMM General Force Field) for molecular force-field parametrization of drug-like molecules. Currently SEAGrid has integrated several popular application software suites such as Gaussian for quantum chemistry, NAMD for molecular dynamics and engineering software such as Abacus for mechanical engineering. The grid credentials for accessing HPCs are delegated through MyProxy infrastructure. It also can be integrated with scientific workflow to manage computations on HPC resources. The middleware service is based on Axis2 web service and MySQL relational database, which provides functionalities for user authentication and session control, HPC resource information collections, discovery and matching, job information logging and notification. The client is a Java Swing desktop application with components for pre and post data processing, communications with middleware server and local data management. Both projects share a similar three-tier computational infrastructure that consists of a front-end client, a middleware web services layer, and a remote HPC computational layer. ParamChem is another E-science project dedicated for molecular force-field parametrization based on both ab-initio and molecular mechanics calculations on high performance computers (HPCs) driven by scientific workflow middleware services. These essential services include allocations of computational resources, client-side application interfaces, computational job and data management tools, and consulting activities. The SEAGrid is a virtual organization with a diverse set of hardware and software resources and provides services to access such resources in a routine and transparent manner. In this paper, we describe two E-Science infrastructures: Science and Engineering Applications Grid (SEAGrid) and molecular modeling and parametrization (ParamChem). E-Science infrastructures are becoming the essential tools for computational scientific research.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |