Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs

Rubert S, Gamroth C, Krüger J, Sommer B (2012)
In: CEUR Workshop Proceedings. Warzecha K-D, Packschies L (Eds);826. CEUR-WS.

Conference Paper | Published | English

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Author
; ; ;
Editor
Warzecha, Klaus-Dieter ; Packschies, Lars
Abstract
Molecular dynamic simulations of membrane systems are an important method for the prediction and analysis of physicochemical properties. The CELLmicrocosmos 2.2 MembraneEditor (CmME) provides a comfortable workflow to generate lipid membranes with different conformations. While CmME is intended to generate molecular structures on desktop and mobile computers in a very short time, the atomic simulation of exported membranes needs external high performance computer resources. In this work, a first approach of a direct connection between CmME and a cluster running GROMACS using the Gridmiddleware UNICORE-6 is discussed.
Publishing Year
Conference
Grid Workflow Workshop (GWW2011)
Location
Cologne, Germany
Conference Date
2011-03-04
ISSN
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Rubert S, Gamroth C, Krüger J, Sommer B. Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs. In: Warzecha K-D, Packschies L, eds. CEUR Workshop Proceedings. Vol 826. CEUR-WS; 2012.
Rubert, S., Gamroth, C., Krüger, J., & Sommer, B. (2012). Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs. In K. - D. Warzecha & L. Packschies (Eds.), CEUR Workshop Proceedings (Vol. 826). CEUR-WS.
Rubert, S., Gamroth, C., Krüger, J., and Sommer, B. (2012). “Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs” in CEUR Workshop Proceedings, ed. K. - D. Warzecha and L. Packschies, vol. 826, (CEUR-WS).
Rubert, S., et al., 2012. Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs. In K. - D. Warzecha & L. Packschies, eds. CEUR Workshop Proceedings. no.826 CEUR-WS.
S. Rubert, et al., “Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs”, CEUR Workshop Proceedings, K.-D. Warzecha and L. Packschies, eds., vol. 826, CEUR-WS, 2012.
Rubert, S., Gamroth, C., Krüger, J., Sommer, B.: Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs. In: Warzecha, K.-D. and Packschies, L. (eds.) CEUR Workshop Proceedings. 826, CEUR-WS (2012).
Rubert, Sebastian, Gamroth, Christian, Krüger, Jens, and Sommer, Björn. “Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs”. CEUR Workshop Proceedings. Ed. Klaus-Dieter Warzecha and Lars Packschies. CEUR-WS, 2012.Vol. 826.
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