tag:blogger.com,1999:blog-5744790168115177005.post4006633791562678928..comments2024-03-02T07:26:51.612+01:00Comments on Proteins and Wave Functions: "Missing" MOPAC parametersJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger3125tag:blogger.com,1999:blog-5744790168115177005.post-85334773891110580612011-12-02T08:20:09.719+01:002011-12-02T08:20:09.719+01:00No, no plans there. We're implementing PM6 bec...No, no plans there. We're implementing PM6 because the resulting TS structures agree much better with QM calculations than AM1 and PM3. <br /><br />The first milestone will be elements up to Ne, as the rest require d-orbitals, which are not in GAMESS yet.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-5744790168115177005.post-5294735704668209402011-12-01T16:26:57.909+01:002011-12-01T16:26:57.909+01:00Do you think you'll implement Jimmy's &quo...Do you think you'll implement Jimmy's "expanded" AM1 and PM3? I seem to remember in an ACS meeting (and possibly in the PM6 paper) he extended the previous methods to a few more elements. This served as a comparison between the older methods and PM6 -- which was obviously better.Geoff Hutchisonhttps://www.blogger.com/profile/12183565052523203480noreply@blogger.comtag:blogger.com,1999:blog-5744790168115177005.post-39716877423724427542011-11-17T15:41:19.848+01:002011-11-17T15:41:19.848+01:00And yes, you can also use MathJax in the comments:...And yes, you can also use MathJax in the comments: <br />$\frac{x^2}{y^3}$Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.com