{"id":1519,"date":"2024-08-27T12:58:28","date_gmt":"2024-08-27T03:58:28","guid":{"rendered":"https:\/\/www.mypresto5.jp\/en\/?p=1519"},"modified":"2024-08-27T12:58:44","modified_gmt":"2024-08-27T03:58:44","slug":"mypresto-portal-ver-1-1-97","status":"publish","type":"post","link":"https:\/\/www.mypresto5.jp\/en\/history\/mypresto-portal-ver-1-1-97\/","title":{"rendered":"myPresto Portal ver.1.1.97 released"},"content":{"rendered":"\n<p><strong>Functional additions<\/strong><\/p>\n<ul>\n<li>In addition to RESP\/6-31+G** (6-31+G(d,p)), RESP\/6-31G* (6-31+G(d)), which is faster, can be calculated by Ab-initio quantum chemical calculation software platypus-QM for charge calculation of compounds using RESP.<\/li>\n<li>RESP charge calculations were not possible when the input molecule to the platypus-QM program had an atom name not supported by platypus-QM, but now RESP charge calculations are possible with atomic name conversion.<\/li>\n<li>The new version of GROMACS allows up to 10 consecutive MD calculations, instead of the previous version which allowed up to 2 consecutive MD calculations under different conditions, in order to carefully mitigate molecular distortion and atomic collisions in a multi-step manner in fragile systems such as RNA and membrane systems.<\/li>\n<li>\n<p>When sievgene2 is selected as the docking program, it is now possible to select whether or not to generate ring conformers in the [Generate ring conformers] option.<\/p>\n<\/li>\n<\/ul>\n<p><strong>Bug Fixes<\/strong><\/p>\n<ul>\n<li>Fixed a bug that the PDB file conversion process could not work correctly when the input mmcif file contains residue names of more than 5 characters.<\/li>\n<li>Fixed a bug that the RMSD values in the display list of docking calculation results by sievgene2 were incorrectly displayed.<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Functional additions In addition to RESP\/6-31+G** (6-31+G(d,p)), RESP\/6-31G* (6-31+G(d)), which is faster, can be calculated by Ab-initio quantum chemical calculation software platypus-QM for charge calculation of compounds using RESP. RESP charge calculations were not possible when the input molecule to the platypus-QM program had an atom name not supported by platypus-QM, but now RESP charge calculations are possible with atomic name conversion. The new version of GROMACS allows up to 10 consecutive MD calculations, instead of the previous version which allowed up to 2 consecutive MD calculations under different conditions, in order to carefully mitigate molecular distortion and atomic collisions in a multi-step manner in fragile systems such as RNA&#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\/1519"}],"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=1519"}],"version-history":[{"count":1,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/posts\/1519\/revisions"}],"predecessor-version":[{"id":1520,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/posts\/1519\/revisions\/1520"}],"wp:attachment":[{"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/media?parent=1519"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/categories?post=1519"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.mypresto5.jp\/en\/wp-json\/wp\/v2\/tags?post=1519"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}