Showing 5 open source projects for "computer"

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  • 1

    CIF2Cell

    Generating cells for electronic structure calculations from CIF files

    ...The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.
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    Downloads: 22 This Week
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  • 2

    WebChemViewer

    A simple program for sharing molecular structures with associated data

    Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages.
    Downloads: 0 This Week
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  • 3
    We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. In silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization.
    Downloads: 0 This Week
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  • 4

    HE-CT

    Projeto de programa para dimensionamento de trocadores de calor Casco e Tubos.

    Downloads: 0 This Week
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  • 5

    HE-DT

    Projeto de programa para dimensionamento de trocadores de calor Duplo-

    Downloads: 0 This Week
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