http://wiki.docking.org/index.php?action=history&feed=atom&title=Large_scale_docking_strategy 2026-05-25T14:12:16Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=Large_scale_docking_strategy&diff=16432&oldid=prev 2024-11-22T14:18:14Z

<p>asdf</p> <p><b>New page</b></p><div>Large-Scale Docking Strategy<br /> <br /> You have your dockfiles and you&#039;ve optimized your spheres and other sampling parameters so that DOCK 3.8 runs fast. You have several options. <br /> <br /> * 1. you can run on Wynton. Wynton has 18,000 cores and with a bit of luck you can get 2000 at least some of the time. <br /> <br /> * 2. you can run on AWS. AWS is pretty easy to use, but the costs are uncapped. Monitor usage carefully. Check your bill every day while it is running. <br /> <br /> * 3. you can run on gimel. That&#039;s a challenge, because we don&#039;t have that many cores, and they are doing a lot of other things. <br /> <br /> * 4. You can try a hybrid strategy. You can do your &quot;informer set&quot; screens on gimel. Fragment-like screens also run very fast on that platform. You can run in lead-like, say up to H24, on Wynton, meanwhile running H25-H29 on AWS, then combining them at the end.</div>

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