{"id":3849,"date":"2011-02-18T14:56:22","date_gmt":"2011-02-18T12:56:22","guid":{"rendered":"http:\/\/www.ehu.es\/sgi\/?p=3849"},"modified":"2011-08-24T13:45:44","modified_gmt":"2011-08-24T11:45:44","slug":"terachem","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/terachem","title":{"rendered":"Terachem"},"content":{"rendered":"<h2>Informaci\u00f3n General<\/h2>\n<p>TeraChem 1.45 is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include:<\/p>\n<ul>\n<li>Full support for both NVIDIA Tesla and Fermi GPUs<\/li>\n<li>Restricted Hartree-Fock and Kohn-Sham single point energy and gradient calculations<\/li>\n<li>Various DFT functionals (BLYP, B3LYP, PBE, etc) and DFT grids (800-80,000 grid points per atom)<\/li>\n<li>Empirical dispersion corrections (DFT-D)<\/li>\n<li>Geometry optimization and transition state search (including constraints)<\/li>\n<li>Ab initio molecular dynamics (NVE and NVT ensembles)<\/li>\n<li>Support of multiple-GPU systems<\/li>\n<li>Up to 1000 times faster than conventional CPU-based codes<\/li>\n<li>Designed for large molecules &#8211; reads\/writes PDB files directly<\/li>\n<li>Optimization including geometric constraints<\/li>\n<li>Improved mixed-precision for increased accuracy<\/li>\n<\/ul>\n<h2>C\u00f3mo mandar Terachem<\/h2>\n<p>Existe el comando [intlink id=\u00bb3851&#8243; type=\u00bbpost\u00bb]<code>send_terachem<\/code>[\/intlink] para facilitar enviar trabajos al cluster<\/p>\n<h2>M\u00e1s informaci\u00f3n<\/h2>\n<p><a href=\"http:\/\/www.petachem.com\/products.html\" target=\"_blank\">P\u00e1gina de Terachem<\/a>.<\/p>\n<p><a href=\"http:\/\/www.petachem.com\/doc\/userguide.pdf\" target=\"_blank\">Manual de usuario<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Informaci\u00f3n General TeraChem 1.45 is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include: Full support for both NVIDIA Tesla and Fermi GPUs Restricted Hartree-Fock and Kohn-Sham single point energy and gradient calculations Various DFT functionals (BLYP, B3LYP, PBE, etc) and &hellip; <a href=\"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/terachem\" class=\"more-link\">Seguir leyendo <span class=\"screen-reader-text\">Terachem<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_links_to":"","_links_to_target":""},"categories":[148,3],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/3849"}],"collection":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/comments?post=3849"}],"version-history":[{"count":7,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/3849\/revisions"}],"predecessor-version":[{"id":5073,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/3849\/revisions\/5073"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=3849"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=3849"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=3849"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}