Further Software Solutions of the Business Areas High Performance Computing

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Molecular Workflow-Tools: Wolf2Pack and GROW

A common goal within computational chemistry, whether using Newtonian- or quantum-based methods (QM), is the accurate modeling of physical forces and energetics. SCAI offers two complementary modeling tools which are capable to largely automatize the inevitable design step of the model calibration.

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Computer simulations of chemical systems on the molecular level are a key to the fast development of matter. They require a lot of special know-how and development time. This problem was tackled by creating a new program package by the Max Planck Institute for Polymer Research (MPIP) with its research group Theory of Polymers and Fraunhofer SCAI in a strategic partnership.

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The Remote Component Environment (RCE) is an all-purpose distributed platform for the integration of applications. Applications that are integrated into RCE have access to generalpurpose software components such as a workfl ow engine, a privilege management, or a standardized interface to external compute and storage resources (e.g. Grid or compute clusters).

By providing a unifi ed environment with ready-to-use existing components RCE hides complexity and enables developers to concentrate on their application-specifi c logic.