{"id":15,"date":"2013-03-06T03:29:14","date_gmt":"2013-03-06T03:29:14","guid":{"rendered":"http:\/\/blogs.nd.edu\/parkhillgroup\/?page_id=15"},"modified":"2017-08-01T13:14:15","modified_gmt":"2017-08-01T13:14:15","slug":"links-software-etc","status":"publish","type":"page","link":"https:\/\/sites.nd.edu\/parkhillgroup\/links-software-etc\/","title":{"rendered":"Links &amp; Software"},"content":{"rendered":"<hr \/>\n<p>Find us @Github\u00a0<a href=\"https:\/\/github.com\/jparkhill?tab=repositories\">https:\/\/github.com\/jparkhill?tab=repositories<\/a><\/p>\n<p>Our github now contains a public release of <a href=\"https:\/\/jparkhill.github.io\/TensorMol\/\">TensorMol<\/a>, a package of network model of chemistries including:<\/p>\n<h3 id=\"model-chemistries\">Model Chemistries:<\/h3>\n<ul>\n<li>Behler-Parrinello<\/li>\n<li>Many Body Expansion<\/li>\n<li>Bonds in Molecules NN<\/li>\n<li>Atomwise Forces<\/li>\n<li>Inductive Charges<\/li>\n<\/ul>\n<h3 id=\"simulation-types\">Simulation Types:<\/h3>\n<ul>\n<li>Optimizations<\/li>\n<li>Nudged Elastic Band<\/li>\n<li>Molecular Dynamics (NVE,NVT Nose-Hoover)<\/li>\n<li>Open\/Periodic Boundary Conditions<\/li>\n<li>Meta-Dynamics<\/li>\n<li>Infrared spectra<\/li>\n<\/ul>\n<hr \/>\n<p>Also find us on ArXiv:\u00a0<a href=\"https:\/\/arxiv.org\/find\/all\/1\/all:+Parkhill\/0\/1\/0\/all\/0\/1\">https:\/\/arxiv.org\/find\/all\/1\/all:+Parkhill\/0\/1\/0\/all\/0\/1<\/a><\/p>\n<hr \/>\n<p>Some software we write has been and will be available in the <a href=\"http:\/\/www.q-chem.com\/\">Q-Chem<\/a> program package. Our real-time electronic dynamics code will tentatively appear in version 4.4. I think some stuff we&#8217;ve done might have found it into <a href=\"https:\/\/github.com\/sunqm\/pyscf\">PySCF<\/a> as well.<\/p>\n<p>There is an internal\u00a0<a href=\"https:\/\/sites.google.com\/site\/parkhillgroupwiki\/\">group wiki <\/a>with information about software, builds, etc.\u00a0<em>(Sorry, group access only!)<\/em><\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Find us @Github\u00a0https:\/\/github.com\/jparkhill?tab=repositories Our github now contains a public release of TensorMol, a package of network model of chemistries including: Model Chemistries: Behler-Parrinello Many Body Expansion Bonds in Molecules NN Atomwise Forces Inductive Charges Simulation Types: Optimizations Nudged Elastic Band &hellip; <a href=\"https:\/\/sites.nd.edu\/parkhillgroup\/links-software-etc\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1293,"featured_media":0,"parent":0,"menu_order":6,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-15","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages\/15","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/users\/1293"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/comments?post=15"}],"version-history":[{"count":21,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages\/15\/revisions"}],"predecessor-version":[{"id":885,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages\/15\/revisions\/885"}],"wp:attachment":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/media?parent=15"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}