Grid Integration

Grid Integration focuses on the Grid related aspects of OpenMolGRID. Within the project data and compute services are developed that are needed for building an environment for solving molecular design and engineering problems, using UNICORE as underlying Grid middleware.
The partner responsible for Grid Integration is Forschungszentrum Jülich
It can be broken down into the following tasks:
  • integration of applications: database access, computational modules (...more)
  • support for workflows: enhance support for complex, multistep jobs, allocating resources automatically (...more)
  • development of a command-line interface
  • development of QSAR/QSPR workflows
  • integration testing of the system
The OpenMolGRID testbed is shown here.
OpenMolGRID is based on the UNICORE Grid Infrastructure. UNICORE (Uniform Interface to Computer Resources) realises seamless and secure access to distributed computer and data resources. It has been developed and is enhanced in several German (UNICORE, UNICORE Plus) and European projects (EUROGRID, GRIP).