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Distributed data life cycles consist of data sources, data and computing components as well as data sinks and user facing elements. The complexity of the underlying systems is ever rising with the increasing heterogeneity and distribution of components and environments. Researchers would like to focus on their specific research topic without the need to learn these systems in detail. Accessible data...
Modeling and simulations, which necessitate HPC infrastructures, are often based on complex scientific theories and involve interdisciplinary research teams. IT specialists support with the efficient access to HPC infrastructures. They design, implement and configure the simulations and models reflecting the sophisticated theoretical models and approaches developed and applied by domain researchers...
The established German MoSGrid science gateway serves the computational chemistry community in the areas of quantum chemistry, molecular dynamics and docking with intuitive user interfaces for jobs, workflows and data as well as metadata management. It is designed independent of the underlying infrastructure and developed on top of gUSE/WS-PGRADE, which is capable of connecting to diverse grid, cloud...
Through the MoSGrid (Molecular Simulation Grid) Science Gateways, users have easy and highly efficient access to computational resources. Within the quantum chemical domain, we have developed meta-meta workflows for quantum chemical applications which contain re-usable meta workflows. Here, we present a new use case which demonstrates that the multi-layer idea can enhance the concept of meta workflows...
The science gateway MoSGrid (Molecular Simulation Grid) is a valuable and user-friendly tool to submit and process molecular simulation studies on a large scale. With regard to the needs of the users, we focus on the comparability of simulations using two prominent quantum chemical codes, Gaussian09 and NWChem. At first sight, the definition of functionals and basis sets seems to be sufficient to...
MoSGrid (Molecular Simulation Grid) is a user-friendly and highly efficient science gateway which contains three domains for the different methodologies used in chemistry: quantum chemistry, molecular dynamics, and docking. Workflows are implemented by using the WS-PGRADE technology. By adding an abstraction layer, we are able to develop meta-metaworkflows for quantum chemical applications and a combination...
The Science Gateway MoSGrid (Molecular Simulation Grid) allows to build up quantum chemical metaworkflows. End users mostly request complex workflows which are dissected into smaller workflows: Those can be combined freely to larger metaworkflows. Herein, we describe important general quantum chemical workflows which serve as toolbox for the real use case of a spectroscopic analysis as example for...
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