{"id":1126,"date":"2022-09-20T14:29:07","date_gmt":"2022-09-20T05:29:07","guid":{"rendered":"https:\/\/www.mypresto5.jp\/en\/?p=1126"},"modified":"2023-04-06T13:29:04","modified_gmt":"2023-04-06T04:29:04","slug":"mypresto-portal-ver-1-1-83","status":"publish","type":"post","link":"https:\/\/www.mypresto5.jp\/en\/history\/mypresto-portal-ver-1-1-83\/","title":{"rendered":"myPresto Portal ver.1.1.83 released"},"content":{"rendered":"\n<p><strong>Additional Functions<\/strong><\/p>\n<ul>\n<li>Energy Minimization and MD Calculations with GROMACS<\/li>\n<li>Various Trajectory Analysis Functions in MD Calculations with GROMACS : gmx energy, gmx rms, gmx rmsf, gmx gyrate, gmx mindist, gmx hbond, gmx rama, gmx covar, gmx anaeig<\/li>\n<li>Various position constraints in energy minimization and MD calculations with GROMACS<\/li>\n<li>Implementation of gromacs-2021.5 in the Windows version (Only works on Windows 11 and Windows 10).\u00a0<\/li>\n<li>Ability to set the path of user-installed GROMACS in Preference for Linux and MAC versions<\/li>\n<li>tplgeneX program and force field updated to version 220522<\/li>\n<li>Added OPC3 to tplgeneX&#8217;s water molecule force field<\/li>\n<li>Reset task when changing MD calculation engine in Preference when displaying [Global Minimize] and [Global Dynamics] setting dialogs.<\/li>\n<li>Default setting of Cube in [Solvate] when MD calculation engine is set to GROMACS in Preference<\/li>\n<\/ul>\n<p><strong>Bug fixes<\/strong><\/p>\n<ul>\n<li>Fixed a bug in the trajectory movie display of MD calculations that sometimes displayed long bond lines of water molecules.<\/li>\n<li>Fixed a bug in [Auto Docking] that docking calculation was not performed until the end when [Find Pocket] &#8211; [fast\/fast by sitegene] was selected.<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Additional Functions Energy Minimization and MD Calculations with GROMACS Various Trajectory Analysis Functions in MD Calculations with GROMACS : gmx energy, gmx rms, gmx rmsf, gmx gyrate, gmx mindist, gmx hbond, gmx rama, gmx covar, gmx anaeig Various position constraints in energy minimization and MD calculations with GROMACS Implementation of gromacs-2021.5 in the Windows version (Only works on Windows 11 and Windows 10).\u00a0 Ability to set the path of user-installed GROMACS in Preference for Linux and MAC versions tplgeneX program and force field updated to version 220522 Added OPC3 to tplgeneX&#8217;s water molecule force field Reset task when changing MD calculation engine in Preference when displaying [Global Minimize] and [Global&#8230;<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[3,2],"tags":[],"_links":{"self":[{"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/posts\/1126"}],"collection":[{"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/comments?post=1126"}],"version-history":[{"count":6,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/posts\/1126\/revisions"}],"predecessor-version":[{"id":1206,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/posts\/1126\/revisions\/1206"}],"wp:attachment":[{"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/media?parent=1126"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/categories?post=1126"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/tags?post=1126"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}