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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...
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