{"id":3613,"date":"2019-07-11T15:45:58","date_gmt":"2019-07-11T14:45:58","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=3613"},"modified":"2025-12-09T17:58:05","modified_gmt":"2025-12-09T17:58:05","slug":"goldsuite","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/goldsuite\/","title":{"rendered":"Gold suite"},"content":{"rendered":"<h2>Overview<\/h2>\n<p>The GOLD Suite provides a complete solution for docking small molecules in protein binding sites. The Suite includes software tools for structure visualisation and manipulation (Hermes), for protein-ligand docking (GOLD) and for post-processing (GoldMine) and visualisation of docking results.<\/p>\n<p>It is available as a specific application installed in the CSD-System software. The instruction shown below are for running Gold only. Please see the <a href=\"\/csf3\/software\/applications\/csd\/\">CSD-System software<\/a> page for instructions on how to run other applications in the CSD-System.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>This is not free or open source software. To gain access<\/p>\n<ul>\n<li>you must be an employee or student (PG or UG) of the University of Manchester. Visitors\/Collaborators are not allowed access.<\/li>\n<\/ul>\n<p>The software may be used for<\/p>\n<ul>\n<li>any and all scientific research purposes, for publishable or proprietary work, and in any collaboration which does not involve payment of fees between the partners.<\/li>\n<\/ul>\n<p>To gain access to this software: <strong>Please <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/overview\/help\/\">contact us<\/a> and confirm that you will comply with the above conditions<\/strong>.<\/p>\n<p>We will then add you to the <code>ccdc-csds<\/code> group which provides access to CSD\/Gold.<\/p>\n<h2>Running the application<\/h2>\n<p>It is not possible to run this software on the login node. You <strong>must<\/strong> use it via <code>srun-x11<\/code> as follows:<\/p>\n<ol>\n<li>Ensure you have connected to the CSF with <a href=\"\/csf3\/getting-started\/connecting\/gui-apps\/\">X11 forwarding enabled<\/a>.<\/li>\n<li>Open a terminal on a compute node via <code>srun-x11<\/code><strong>(Slurm)<\/strong>:\n<pre class=slurm>\r\nsrun-x11 -p interactive -t 0-1  # Will start a 1-hour interactive job\r\n<\/pre>\n<\/li>\n<li>Then in the new terminal load the software version you require by choosing <strong>one<\/strong> of the lines to enter below:\n<pre>\r\nmodule load apps\/binapps\/csd\/2024.1\r\nmodule load apps\/binapps\/csd\/2021.3\r\nmodule load apps\/binapps\/csd\/2021.2\r\nmodule load apps\/binapps\/csd\/2021\r\nmodule load apps\/binapps\/csd\/2020\r\nmodule load apps\/binapps\/csd\/2019\r\n<\/pre>\n<p>Then launch Gold:<\/p>\n<pre>gold &amp;\r\n<\/pre>\n<\/li>\n<li>When you have finished make sure you close the application, and the terminal.<\/li>\n<\/ol>\n<p>Previous version may be available via the 2020 version of the software suite. If you need to use the previous version replace the above module load with<\/p>\n<pre>module load apps\/binapps\/csd\/2020<\/pre>\n<h2>Further info<\/h2>\n<p>CCDC Gold Suite websiteincluding a link to documentation<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview The GOLD Suite provides a complete solution for docking small molecules in protein binding sites. The Suite includes software tools for structure visualisation and manipulation (Hermes), for protein-ligand docking (GOLD) and for post-processing (GoldMine) and visualisation of docking results. It is available as a specific application installed in the CSD-System software. The instruction shown below are for running Gold only. Please see the CSD-System software page for instructions on how to run other applications.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/goldsuite\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-3613","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/3613","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=3613"}],"version-history":[{"count":21,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/3613\/revisions"}],"predecessor-version":[{"id":11500,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/3613\/revisions\/11500"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/86"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/media?parent=3613"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}