Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community - Science Gateways for Distributed Computing Infrastructures - page 147

Fig. 11.2 Selection of tools for individual jobs in WS-PGRADE has been integrated via the
UNICORE submitter

registered at CloudBroker Platform (Chap. 7 ). The GEMLCA submitter and
repository (Delaitre 2005) even provides a generic solution for those middleware
systems where such a database does not exist (see Chap. 8 ) .
UNICORE is not only able to run individual jobs, but also is capable of running
complete workflows. The UNICORE submitter offers the invocation of UNICORE
workflows exported from the UNICORE Rich Client (URC) (UNICORE 2011).
Even though a complete UNICORE workflow is invoked by the UNICORE sub-
mitter, UNICORE workflows are exposed to gUSE as single jobs. The workflow
engine supplies the UNICORE submitter with the UNICORE workflow and the
submitter distinguishes between single UNICORE jobs and UNICORE workflows
(Gesing 2013).

11.2.2.2 Domain-Speci c Portlets

MoSGrid supports multiple simulation domains and a variety of different applica-
tions for each of them. The differentiation is mainly based on the simulation
principle, e.g., quantum calculations dealing with the electronic structure of mol-
ecules, in contrast to e.g., molecular dynamics based on force fields, simplifying

heavy atoms to point masses. Another level of distinction is found on the technical
application level, i.e., Autodock Vina (Trott 2010) requires the conversion of
protein target and ligand molecules to the speci c PDBQT-format, whereas