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

Grid Workflow Workshop 2011.

计算机科学;

Sebastian Rubert1 ; Christian Gamroth1 ; Jens Krüger2 and Björn Sommer1 ; *

Others  :  http://ceur-ws.org/Vol-826/paper05.pdf
PID  :  33685

学科分类：计算机科学（综合）

来源: CEUR

【 摘 要 】

Motivation: Molecular dynamic simulations of membrane systems arean important method for the prediction and analysis ofphysicochemical properties. The CELLmicrocosmos 2.2MembraneEditor (CmME) provides a comfortable workflow togenerate lipid membranes with different conformations. WhileCmME is intended to generate molecular structures on desktop andmobile computers in a very short time, the atomic simulation ofexported membranes needs external high performance computerresources. In this work, a first approach of a direct connectionbetween CmME and a cluster running GROMACS using the Gridmiddleware UNICORE-6 is discussed.