MDAnalsysis<\/a> is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations.<\/p>\n Version 0.8.1 and 0.17.0 are available on the CSF.<\/p>\n There are no restrictions on accessing MDanalysis on the CSF. The source is released under the GNU GPL v2 license.<\/p>\n All users should cite their use of the software as per the MDAnalysis website<\/a>.<\/p>\n To access the software you must first load one<\/em> of the following modulefile:<\/p>\n Version 0.8.1 of MDAnalysis is available directly from the anaconda python suite version 1.9.1<\/p>\n Version 0.17.0 is available as it’s own modulefile on the CSF and it will automatically load anaconda python version 3\/4.20 for you.<\/p>\n Please do not run MDAnalysis on the login node. Jobs should be submitted to the compute nodes via batch. Please see the CSF anaconda python documentation for example job scripts<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":" Overview MDAnalsysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations. Version 0.8.1 and 0.17.0 are available on the CSF. Restrictions on use There are no restrictions on accessing MDanalysis on the CSF. The source is released under the GNU GPL v2 license. All users should cite their use of the software as per the MDAnalysis website. Set up procedure To access the software you must first load one of the.. Read more »<\/a><\/p>\n","protected":false},"author":16,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-4492","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4492","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/users\/16"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=4492"}],"version-history":[{"count":8,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4492\/revisions"}],"predecessor-version":[{"id":4506,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4492\/revisions\/4506"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=4492"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}Restrictions on use<\/h2>\n
Set up procedure<\/h2>\n
\r\nmodule load apps\/binapps\/anaconda\/1.9.1\r\n<\/pre>\n
\r\nmodule load apps\/gcc\/python-packages\/anaconda3-4.2.0\/mdanalysis\/0.17.0\r\n<\/pre>\n
Running the application<\/h2>\n