Computer software CAChe

P.3-19 Use Spartan. CACHE, Cerius , Gaussian, or some other chemical computational software package to calculate the heats of formation of the reactants. 

Structures of various dioxacarbenium and oxiranium intermediates were modeled using CAChe MOPAC molecular orbital software along with a Macintosh Ilci workstation. The conformations and energies of the structures were first computationally minimized and then the heats of formation were calculated. 

II. Product Summaries The BioSciences Group of Fujitsu Computer Systems provides software to help the scientists involved in the design and computational study of compounds with applications in pharmaceutical and agricultural industries. The software programs offered include MaterialsExplorer, MOPAC 2002, and a suite of products under the CAChe name such as Quantum C AChe, BioMedCAChe, and CAChe WorkSystem, etc. 

NUMA is one of the fundamental concepts needed to understand the design of a parallel software application. Every modern computer has several levels of memory, and parallel computers tend to have more levels than uniprocessors. Typical memory levels in a parallel computer include the processor registers, local cache memory, local main memory, and remote memory. If the parallel computer supports virtual memory, local and remote disk are added to this hierarchy. These levels vary in size, speed, and method of access. In this chapter, we will lump all these differences under the general term nonuniform memory access (NUMA). Note that this is a broader use of the term than is often found in computer science literature, where NUMA often refers only to differences in the speed with which given memory items can be accessed using the same method. In our use, memory access is often synonymous with data transfer. ... 

MDL Information Systems MSI companies BIOSYM Technologies Serena Software Chemical Design Ltd. Cambridge Scientific Computing Oxford Molecular Ltd. Daylight Chemical Information BioCAD Gaussian, Inc. Cache Scientific CompuDrug Wavefunction, Inc. 

Chapter 26. An excellent reference on the various hardware and software aspects of digital computer control systems is the series of monographs edited by D. A. Mellichamp and published by CACHE ... 

Molecular mechanics calculation (MM) is the computational method most familiar to bench chemists (6, 7). Many kinds of software are on the market and are successfully used to address the conformational properties of various organic molecules. Since the programs have some limitations in dealing with weak interactions, crown ether-alkali metal complexes and related systems have hardly been examined. We applied the "extended MM2 program" (CAChe Scientific, version 3.0) to design Ag(I) ion-specific carriers (8). Because interaction between Ag(I) and donor atoms of the carrier is adequately strong, the MM2 calculation is applicable in such a case. 

X-ray crystallographic analysis Modeling software, AMBER, UniChem, VAMP, RS Discovery database system, products of CAChe Scientific, Health Designs (TOPKAT), IntelliGenetics, Genetics Computer Group (GCG)... 

Cloud Computing means that information is permanently stored in servers on the Internet and cached temporarily on clients that include desktops, notebooks, entertainment centers, tablet computers, wall computers, handhelds, sensors, monitors etc (Wikipedia, 2009). For example, Google Apps provides common business applications online that are accessed from a web browser while the software and data are stored on the servers. This is a rather controversial and disturbing concept for privacy and surveillance concerns. 

Note Getting Polymath. Many chemical engineering departments in the United Stales have a site license for Polymath and access to Polymath can be obtained from your departmental computing coordinator or instructor. In the event your department does not have a site license, have your professor contact or e-mail the CACHE Corporation at cache uts.cc.ulexas.edu. The latest information on Polymath is available from www.polymath-software.com. 

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