showing 4 related works from this author
Quantum chemical meta-workflows in MoSGrid
2014
Quantum chemical workflows can be built up within the science gateway Molecular Simulation Grid. Complex workflows required by the end users are dissected into smaller workflows that can be combined freely to larger meta-workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an end-user desired meta-workflow. All workflow features are implemented via Web Services Parallel Grid Runtime and Developer Environment and submitted to UNICORE. The workflows are stored in the Molecular Simulation Grid repository and ported to the SHIWA repository. © 2014 John Wiley & Sons, Ltd.
Cover Feature: Research Data in Chemistry – Results of the first NFDI4Chem Community Survey (Z. Anorg. Allg. Chem. 23‐24/2020)
2020
Research Data in Chemistry : Results of the first NFDI4Chem Community Survey
2020
Zeitschrift für anorganische und allgemeine Chemie : ZAAC 646(21), 1748-1757 (2020). doi:10.1002/zaac.202000339
The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations
2014
The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design.