Dr. David Glowacki<\/a>, we will also implement interactive MD\/EVB tools based on\u00a0augmented virtual reality.<\/p>\n","protected":false},"excerpt":{"rendered":"WP5 will be responsible for development of computational tools needed for visualization and analysis of the\u00a0data generated by the simulations in WP1-3. The computational modelling activities outlined in WP1-3\u00a0requires highly specialized software, and we have developed Qgui, which enables automated … Continued<\/a><\/p>\n","protected":false},"author":862,"featured_media":0,"parent":26,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-fullwidth.php","meta":{"footnotes":""},"class_list":["post-161","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/161","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/users\/862"}],"replies":[{"embeddable":true,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/comments?post=161"}],"version-history":[{"count":5,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/161\/revisions"}],"predecessor-version":[{"id":193,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/161\/revisions\/193"}],"up":[{"embeddable":true,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/26"}],"wp:attachment":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/media?parent=161"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
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WP5 will be responsible for development of computational tools needed for visualization and analysis of the\u00a0data generated by the simulations in WP1-3. The computational modelling activities outlined in WP1-3\u00a0requires highly specialized software, and we have developed Qgui, which enables automated setup and\u00a0analysis of free energy and empirical valence bond calculations efficiently. The second was released late 2017 and is freely distributed according to the GNU Public License. Novice modelers will\u00a0enjoy the visual process of setting up and running simulations with minimal requirements to Linux\/Unix\u00a0commands. But it\u2019s true power lies in the ability to handle an infinite number of simulations both in terms of\u00a0setting up thousands of free energy simulations and analyzing them on the fly. To our knowledge, no other\u00a0existing software has this capability. Indeed, our recent publications1-3 illustrates that hundreds or even\u00a0thousands of simulations are needed if we are to successfully calculate predictive Arrhenius and van\u2019t Hoff\u00a0plots with sufficient precision. Qgui is a standalone program and can easily be extended to other program\u00a0packages.<\/p>\n