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wfbgc木虫 (小有名气)
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[交流]
【讨论】（讨论）MS5.0什么时候可以与广大虫友见面啊，很期待！
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不知5.0在性能上与4.4相比，有没有大的提升中？ 4.4在算一些大体系的时候，还是经常出错！ 期待5.0尽快去广大虫友见面！ |
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5楼2009-11-07 04:39:56
6楼2009-11-07 10:02:47
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官方已经出了，这是最新的功能介绍： Materials Studio transforms the way that researchers in chemistry, physics and materials science work to deliver breakthrough results. Materials Studio 5.0 incorporates highly effi cient parallel codes and supports a wider range of polymer and instrument simulations, delivering the industry’s fastest time-to-solution for sophisticated modeling tasks. With this latest release, scientists can explore a wider design space and make better informed decisions in research on catalysts, polymers, specialty chemicals and advanced materials. Materials Studio 5.0 delivers both new and enhanced tools that enable you to get to solutions faster. Parallelization of the core classical simulations tools, Forcite Plus and Mesocite, drastically decreases calculation time. ONETEP, the linear scaling DFT module, has also seen major performance improvements. A new Amorphous Cell tool enables building of a much wider range of systems with more fl exibility. With CASTEP you can now determine Raman Spectra. Developments in the Nanotechnology Consortium have focused on extending the ability to model longer length and time scales with methods such as DFTB and Kinetic Monte-Carlo. New functionality is exposed through MaterialsScript, enabling automation of tasks and minimizing the time needed to set up calculations. Transforming Materials Modeling. • Effi ciently Parallelized Forcite and Mesocite Modules • Automated Polymer Workfl ows with MaterialsScript • Dramatically improved ONETEP performance Quantum Mechanics and Catalysis CASTEP Enhancements Raman spectroscopy Predict Raman frequencies and intensities for solid-state materials and molecules. Characterize materials in silico and compare with in situ spectra to identify materials present. Integration with MaterialsScript Use MaterialsScript to automate CASTEP calculations or integrate with other Materials Studio modules. Perform complex workfl ows to optimize materials for catalytic, electronic, or optical applications. VAMP Enhancement Extended AM1* parameters The applicability domain has been extended with a larger coverage of elements in the AM1* Hamiltonian including V, Cr, Mn, Fe, Co, Au, Br, and I. QMERA Enhancements Support for periodic systems using the QMPot approach enables the simulation of heterogeneous catalysis systems such as zeolites with periodic boundary conditions. QMERA now also includes vibrational frequency calculations. DMol3 Enhancement Parallel performance Improved parallel performance for vibrational frequencies using a coarse-grained parallel approach. ONETEP Enhancement Performance improvements Benefi t from much improved solution times with calculations running between 3 to 10 times faster. GULP Set up and analyze Phonon Dispersion and Density of States calculations. Visualize and specify a reciprocal space path using the new Brillouin zone visualization. Visualization Brillouin zone visualization Streamline your setup and analysis of solid state property calculations by displaying the Brillouin zone. Create paths in k-space to highlight high-symmetry lines and points. MaterialsScript extensions Create trajectories from MaterialsScript and delete and rename documents in the project. Access new trajectory properties such as stress and use new tools to fi nd and impose symmetry on structures. Nanotechnology Consortium Kinetix - New! New kinetic Monte Carlo application Kinetix bridges the gap from atomistic simulations to reaction engineering in the catalysis, adhesives and coatings area. The module employs kinetic Monte Carlo methods to simulate surface processes such as heterogeneous catalysis on time scales up to minutes. QMERA Enhancements Transition state searching Reaction transition states in large systems such as zeolites can now be identifi ed using a nudged elastic band technique within this QM/MM method. Support for periodic QM regions Interfaces and layers with laterally periodic QM and MM regions can now be modeled, allowing applications to self-assemble monolayers and sensor systems. DFTB+ Enhancements Band structures Set up and analyze band structure calculations with DFTB+. Classical Simulations Amorphous Cell Enhancements The new Amorphous Cell module makes the construction of complex condensed phase models straightforward and fast. Improved forcefi eld support Build amorphous cells of any material using any of the Forcite supported forcefi elds. New packing task Pack molecules into a cell of any shape, into cells already containing a structure, or into isosurfaces such as the interior of a nanotube to build complex structured systems. Flexible torsion assignment This features ensures that polymers are packed in a controlled and effi cient way. You set the fl exibility of your molecules, using backbone, all, or customized torsions for example to pack branched polymers into a cell. Automate calculations Use MaterialsScript to automate Amorphous Cell construction and packing tasks. You can combine this with Forcite Plus to build entire polymer workfl ows. Forcite Plus and Mesocite Parallel and 64-bit Linux support Experience major performance enhancements from running jobs in parallel. The 64-bit Linux support gives the ability to take full advantage of high speed interconnects, further improving performance. Run Forcite and Mesocite functionality in parallel from MaterialsScripts and drastically decrease calculation times. Mesocite Dissipative Particle Dynamics thermostat With the implementation of a DPD thermostat into Mesocite, you can run DPD calculations in parallel, and use MaterialsScript to automate DPD workfl ows. Set up calculations using reduced units and obtain results in physical units. |
7楼2009-11-08 18:23:10
zhengjinde
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8楼2009-11-09 16:02:19
wfbgc
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