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yalefield金虫 (文坛精英)
老汉一枚
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[交流]
【分享】TeraChem, GPU-accelerated software for quantum chemistry
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We're happy to announce that we have launched beta testing phase of TeraChem, general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include: *Restricted Hartree-Fock and Kohn-Sham single point energy and gradient calculations *Various DFT functionals (BLYP, B3LYP, PBE, etc) and DFT grids (800-80,000 grid points per atom) *Geometry optimization *Ab initio molecular dynamics (NVE and NVT ensembles) *Support of multiple-GPU systems To qualify, you must have a machine with 64-bit Linux installed and a CUDA 1.3-capable NVIDIA graphics card such as http://www.nvidia.com/object/product_geforce_gtx_280_us.html You can sign up for the beta testing at http://petachem.com/products.html A short user guide is available at http://petachem.com/doc/userguide.pdf Best, Ivan Ufimtsev i.ufimtsev@gmail.com http://petachem.com/products.html [ Last edited by yalefield on 2009-11-25 at 10:58 ] |
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