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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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54楼2007-06-30 06:43:57
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. |
3楼2007-06-07 20:22:03
5楼2007-06-07 21:38:38
简单回复
skyflyzw14楼
2007-06-09 10:28
回复
del [ Last edited by skyflyzw on 2007-6-9 at 15:14 ]
