{"id":3889,"date":"2011-02-22T13:37:34","date_gmt":"2011-02-22T11:37:34","guid":{"rendered":"http:\/\/www.ehu.es\/sgi\/?p=3889"},"modified":"2011-08-24T13:46:04","modified_gmt":"2011-08-24T11:46:04","slug":"terachem-2","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/scientific-software\/terachem-2","title":{"rendered":"Terachem"},"content":{"rendered":"<h2>General information<\/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>How to send Terachem<\/h2>\n<p>[intlink id=\u00bb3851&#8243; type=\u00bbpost\u00bb]<code>send_terachem<\/code>[\/intlink] command exist to facilitate the job submision to the cluster.<\/p>\n<h2>More information<\/h2>\n<p><a href=\"http:\/\/www.petachem.com\/products.html\" target=\"_blank\">Terachem web page<\/a>.<\/p>\n<p><a href=\"http:\/\/www.petachem.com\/doc\/userguide.pdf\" target=\"_blank\">User guide<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>General information 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\/scientific-software\/terachem-2\" 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":[206,196],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/3889"}],"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=3889"}],"version-history":[{"count":7,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/3889\/revisions"}],"predecessor-version":[{"id":5075,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/3889\/revisions\/5075"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=3889"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=3889"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=3889"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}