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Materials studio 4.1 下载
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下载地址 http://www1.51ok.com/down.do?F0D6CC93EB253FB1F0CC6F3AB534464B该地址已经失效。 新的下载地址在21楼，原来下载了的，解压密码在20楼。 要下的朋友尽快.解压密码在文件内. http://www1.51ok.com/down.do?E6B85FAC8E8F92E69F5A8C951D1AB4CA [ Last edited by biezhi on 2007-6-11 at 22:58 ] |
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ms41
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这次我重新上传,要下的朋友尽快.解压密码在文件内.不过各位也不够朋友,也不奖励一下. http://www1.51ok.com/down.do?E6B85FAC8E8F92E69F5A8C951D1AB4CA |
21楼2007-06-11 11:13:13
2楼2007-06-07 19:53:45
★ ★ ★
biezhi(金币+3):非常感谢！
biezhi(金币+3):非常感谢！
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What’s New in Materials Studio 4.1 Materials Studio® 4.1 includes enhancements in the areas of scripting, visualization, classical simulation and analysis, quantum mechanics and catalysis, mesoscale modeling, QSAR, crystallization, and new developments exclusive to the Nanotechnology Consortium. Scripting The new scripting capability enables the control of the Properties Explorer in Materials Visualizer and the Forcite Plus module via Perl Scripting. It includes syntax checking and debugging tools to help you create your scripts. Visualization Materials Visualizer enhancements: Nanocluster Builder – from the Nanotechnology Consortium. Take a periodic structure and build into a variety of cluster shapes. Gateway security – encrypt files as they are transferred between client and server. Miller Planes – visualize individual and families of Miller planes. Classical Simulation and Analysis Conformers – New Module Generate different molecular conformers using Systematic Grid Scan, Boltzmann Jump, and Random Search methods. Analyze conformations in a search file based on conformation number, energy, radius of gyration, dipole moment, torsion angle, or cluster. Forcite Plus enhancements Script Forcite Plus using the new Perl-based scripting engine. Trajectory analysis capabilities including cohesive energy density, concentration profile, length/angle/torsion distributions, mechanical properties, radius of gyration, and shear viscosity. Improved general performance on Windows machines and optimization of Ewald and Charge-group calculations on all calculations. GULP enhancements: First release outside of the Nanotechnology Consortium. Use the shell model to perform energy, geometry optimization, and molecular dynamics tasks on solid molecular solids and ionic materials. New GULP 3.0 server supports calculations on clusters, surfaces, and 3D-periodic systems. Quantum Mechanics and Catalysis CASTEP enhancements: Phonon calculations for USPs and conducting systems. Internal coordinate constraints during geometry optimization. DMol3 enhancements: COSMO solvation model for periodic systems. Unit cell optimization. Support for larger (triple) basis sets. Plotting of charge densities for periodic systems. Sorption enhancements: ‘Locate’ feature using simulated annealing to predict fully optimized sorbate locations. Extended to charged systems. VAMP enhancements: AM1* parameters for Cu and Zn. ZINDO triple excitations using Rumer CI. ESP visualization for systems with d-orbitals. Mesoscale Modeling DPD enhancements: Angle term allows simulation of systems with rigid backbones. MesoDyn enhancements: Addition of Debye-Huckel electrostatics for modeling aqueous systems. QSAR QSAR enhancements: Geometry monitors as descriptors – use distances, bonds, and angles as descriptors. New distribution chart which uses array based data without splitting the array. Easily calculate atomic properties, e.g. fukui functions, charges, for all atoms in the structures in the study table and addition of new Function Model keywords to extract average, minimum, and maximum values. Crystallization Conquest First integration of Materials Studio with the Cambridge Structural Database (CSD) from the Cambridge Crystallographic Data Centre. Support of a CSD substructure search, chemical name search, or Refcode search directly from Materials Studio without any interaction of the CSD interface Conquest. A substructure query prepared in Materials Studio can be automatically transferred to CCDC’s ConQuest interface for subsequent database searches. Reflex enhancements: Support of Rigaku experimental powder diffraction ASCII file format. Nanotechnology Consortium ONETEP spin polarized calculations, Transition State Search; Mulliken population analysis, automatic initial orbitals (fireballs). GULP optical properties setup and analysis, Forcefield editing and fitting UI, and task setup, support for Dreiding forcefield. New Adsorption module. New QM/MM module linking DMol3 and GULP. |
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Materials Studio 4.1的新功能 1． 脚本编辑功能(scripting) 新增了Perl scripting功能，直接调用Materials Studio的关键词，帮助使用者创建属于自己的运行脚本，从而实现更多、更强的功能。 2． 经典模拟和分析功能(Classic Simulation and Analysis) Conformers—New Module l Materials Studio中第一个构象搜索和分析功能模块 Forcite Plus功能的改进 l 第一次在Forcite Plus加入Perl scripting功能 GULP功能的增强 l 第一次在纳米技术协会之外发布GULP3.0 3． 量子力学和催化(Quantum Mechanics and Catalysis) CASTEP功能的增强 l 可以使用超软赝势(USP)计算导电体系 DMol3功能的增强 l 周期性模型的COSMO溶剂化计算 4． 介观建模功能的增强(Mesoscale Modeling) DPD功能的增强 l 允许模拟刚性体系，比如碳纳米管 MesoDyn功能的增强 l 添加了模拟水溶剂体系的Poisson-Boltzmann静电学 5． 晶体晶型形貌(Crystallization) ConQuest---New Module l 第一次将剑桥晶体学数据中心（CCDC）的剑桥结构数据库（CSD）加入到Materials Studio中 Reflex功能的增强 l 支持Rigaku试验粉末衍射的ASCII文件格式 6． Nanotechnology Consortium功能的增强 l 使用户可以对大尺度体系进行量子力学模拟研究。 |
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skyflyzw14楼
2007-06-09 10:28
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skyflyzw16楼
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