{"id":362,"date":"2013-04-26T12:54:48","date_gmt":"2013-04-26T12:54:48","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/?page_id=362"},"modified":"2015-01-13T15:27:49","modified_gmt":"2015-01-13T15:27:49","slug":"pcazip","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/pcazip\/","title":{"rendered":"PCAZip"},"content":{"rendered":"<h2>Overview<\/h2>\n<p>A set of tools which implement the PCA-based trajectory compression method described in Meyer et al., J. Chem. Theor. Comp. 2006, 2, 251-258, and provide other tools to extract various useful information from the compressed files.<\/p>\n<p>Version 4.0 is available. It was compiled with Intel Fortran 14.0.3 and MKL 11.1 .<\/p>\n<p>Version 3.2 is available. It was compiled using the Intel 11.1 compilers.<\/p>\n<p>The VMD plugins are not available.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>These tools are provided under the terms of the Gnu Public License (GPL). <\/p>\n<h2>Set up procedure<\/h2>\n<p>Please load the module for the required version: <\/p>\n<pre>\r\nmodule load apps\/intel-14.0\/pcazip\/4.0\r\nmodule load apps\/intel-11.1\/pcazip\/3.2\r\n<\/pre>\n<h2>Running the application<\/h2>\n<p>There are a number of commands available:<\/p>\n<ul>\n<li><code>pcazip<\/code>: compresses trajectory files.<\/li>\n<li><code>pcaunzip<\/code>: Reinflates a pcazip-compressed trajectory file.<\/li>\n<li><code>pczdump<\/code>: Extracts various useful information from a pcazip-compressed trajectory file.<\/li>\n<li><code>pczcomp<\/code>: Basic program to compare two .pcz files.<\/li>\n<\/ul>\n<h2>Further info<\/h2>\n<ul>\n<li>Basic help is available for each command. An example of how to access this:\n<pre>pcazip -help<\/pre>\n<\/li>\n<li>A PDF manual is installed on the CSF. The manual can then be viewed using <a href=\"\/csf-apps\/software\/applications\/evince\">evince<\/a>:\n<pre>\r\nevince $PCA_DIR\/PCAmanual*.pdf<\/pre>\n<\/li>\n<li><a href=\"http:\/\/holmes.cancres.nottingham.ac.uk\/pcazip\/\">PCAzip website<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Overview A set of tools which implement the PCA-based trajectory compression method described in Meyer et al., J. Chem. Theor. Comp. 2006, 2, 251-258, and provide other tools to extract various useful information from the compressed files. Version 4.0 is available. It was compiled with Intel Fortran 14.0.3 and MKL 11.1 . Version 3.2 is available. It was compiled using the Intel 11.1 compilers. The VMD plugins are not available. Restrictions on use These tools.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/pcazip\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-362","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/362","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\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=362"}],"version-history":[{"count":3,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/362\/revisions"}],"predecessor-version":[{"id":2211,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/362\/revisions\/2211"}],"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=362"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}