Overview of OCTA
OCTA comprises a collection of simulation engines and the graphical user interface tool GOURMET. All the engines use user definable format (UDF) files for input and output, and GOURMET can be used to edit and analyze UDF files. Engines can easily collabor
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Overview of OCTA Jun-ichi Takimoto and Takeshi Aoyagi
3.1 What is OCTA? OCTA is a simulation system developed for the design of polymeric and other soft materials. It was first released in 2002 as an outcome of a Japanese national project, which started in 1998 and was financed by the Ministry of International Trade and Industry and the New Energy and Industrial Technology Development Organization. Since its initial release, OCTA has been actively and continuously developed by many contributors, including the research group of Prof. Masao Doi (Nagoya University and The University of Tokyo) and the OCTA user group (including the original developers of simulation engines). A commercial version of OCTA was also developed by Japan Research Institute Ltd. and is now maintained and updated by JSOL Corp. Currently, OCTA is widely used by many researchers in academia and industry. The latest version of OCTA is available from http://octa.jp/. Originally, OCTA consisted of four simulation engines (COGNAC, PASTA, SUSHI, and MUFFIN) and a graphical user interface (GUI) tool (GOURMET) as shown in Fig. 3.1. OCTA has been designed, however, such that new engines can be easily added; the only requirement of a new engine is that it uses user definable format (UDF) files (explained below) for input and output. Several new engines developed by other groups (including NAPLES and KAPSEL) have been added to OCTA using this method.
J.-i. Takimoto () Yamagata University, Yonezawa, Japan e-mail: [email protected] T. Aoyagi Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology, Ibaraki, Japan e-mail: [email protected] © Springer Science+Business Media Singapore 2016 Japan Association for Chemical Innovation, Computer Simulation of Polymeric Materials, DOI 10.1007/978-981-10-0815-3_3
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J.-i. Takimoto and T. Aoyagi
Fig. 3.1 Components of the original OCTA system
Details and the use cases of each simulation engine will be given in the following chapters. This chapter presents the overall structure of the OCTA system, followed by a brief introduction of the GUI tool GOURMET. A more detailed introduction and user manual of GOURMET can be found in the Portable Document Format documents included in the OCTA package (such as “GOURMET Primer”). Polymeric (and other soft) materials, which are the main target of OCTA, have a hierarchy of structures and motions with very wide length and time scales. As a result, OCTA includes simulation engines from molecular dynamics to finite element/difference methods. However, many independent simulation engines are not sufficient for the analysis and design of polymeric materials. It is important that users can easily move between different time and length scales. The OCTA system was designed to help users achieve this “seamless zooming.” To realize “seamless zooming,” it is necessary that the data can be easily shared among simulation engines. It is also necessary that users can analyze the data using t
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