• Tuesday February 9th 2010
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gemstone

GEMSTONE (Grid Enabled Molecular Science Through Online Networked Environments) an integrated framework for accessing grid resources that supports scientific exploration, workflow capture and replay, and a dynamic services oriented architecture. This framework provides researchers in the molecular sciences with a tool to discover remote grid application services and compose them as appropriate to the chemical and physical nature of the problem at hand.

The initial set of application services include molecular quantum and classical chemistries (GAMESS, APBS, Polyrate), along with supporting services for visualization (QMView), databases, auxillary chemistry services, and documentation and education materials.

Rich-client Desktop Interface

Gemstone is a Firefox extension that provides a "dynamic" user interface to backend computational, data and visualization services. The services are part of the National Biomedical Computation Resource (NBCR) and are currently focused on computational chemistry.

Workflow Integration

Gemstone supports a workflow component based on Informnet (see http://grid-devel.sdsc.edu/informnet). We are adapting the Informnet workflow engine to support workflow publication and discovery, brokering, and fault tolerance. we are also adding support for automatic generation of workflows based on user interaction.

Strongy Typed Data Schemas

We are working extensively with CML, integrating our data schemas into workflow systems and providing bridges to the GamesXML that we defined.

See installation instructions to give it a try. Gemstone does support authenticated interaction through GAMA, but is currently not required. The services utilize a small cluster donated by NBCR.

Gemstone is being developed by the San Diego Supercomputer Center, National Biomedical Computation Resource, and the Baldridge Research Group at Univ. of Zurich.