|
Materials Studio is software for simulating and modeling materials. It is developed and distributed by Accelrys, a company specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular simulation, and quantum mechanics.〔(Product description ), Accelrys website〕 This software is used in advanced research of various materials, such as polymers, nanotubes, catalysts, metals, ceramics, and so on, by universities [e.g., 〔[http://www.ndsu.edu/chpc/materials_studio.htm NDSU CHPC/Software/MS Home Page]〕), research centers and hi-tech companies. Materials Studio is a client–server software package with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics (SGI) Altix) and HP XC clusters. ==Software components== *Analytical and Crystallization: to investigate, predict, and modify crystal structure and crystal growth. * *Morphology * *Polymorph Predictor * *Reflex, Reflex Plus, Reflex QPA: to assist the interpretation of diffraction data for determination of crystallic structure, to validate the results of experiment and computation. * *X-Cell: indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources. *Quantum and Catalysis * *Adsorption Locator: to find the most stable adsorption sites for various materials, including zeolites, DMol3 ): quantum mechanical methods to predict materials properties * *Sorption: for predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constants * *VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery * *QSAR /QSAR Plus: to identify compounds with optimal physicochemical properties. *Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties *Materials Component Collection *Materials Visualizer " TITLE="carbon nanotubes, silica gel, and activated carbon * *CASTEP: to predict electronic, optical, and structural properties * *ONETEP: to perform linear-scaling density functional theory simulations * *(DMol3 ): quantum mechanical methods to predict materials properties * *Sorption: for predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constants * *VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery * *QSAR /QSAR Plus: to identify compounds with optimal physicochemical properties. *Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties *Materials Component Collection *Materials Visualizer ">carbon nanotubes, silica gel, and activated carbon * *CASTEP: to predict electronic, optical, and structural properties * *ONETEP: to perform linear-scaling density functional theory simulations * *(DMol3 ): quantum mechanical methods to predict materials properties * *Sorption: for predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constants * *VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery * *QSAR /QSAR Plus: to identify compounds with optimal physicochemical properties. *Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties *Materials Component Collection *Materials Visualizer 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Materials Studio」の詳細全文を読む スポンサード リンク
|