From: Paul P. <pau...@gm...> - 2018-01-22 15:50:00
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Thanks Otis, your site is such a valuable source of information to me! I see that what I want to achieve works flawlessly on your website. Unfortunately, I am not able to reproduce it by decomposing the individual Jmol script calls that your website makes to correctly compute partial charges. I’ll continue to investigate this further. Best regards, Paul > Le 22-01-2018 à 10:17, Otis Rothenberger <osr...@gm...> a écrit : > > One more thought Paul, > > Over the years, I encountered many of the issue related to “modelkiting” with Jmol. All of the virtual model kit’s code is in the HTML page. My scripting is a bit chaotic, but it might be useful to you: > > http://chemagic.org/molecules/mini.html <http://chemagic.org/molecules/mini.html> > > Otis > > — > Otis Rothenberger > http://CheMagic.ORG <http://chemagic.org/> > > On Jan 22, 2018, at 9:29 AM, Paul PILLOT <pau...@gm... <mailto:pau...@gm...>> wrote: > >> Thanks Otis, >> it indeed corrects the error! >> >> >> Now that it’s working, I am encountering another problem: the partial charges computation doesn’t change (or inconsistently) after I have replaced an oxygen by a nitrogen for example, except for connected hydrogens which display a 0 value (?). >> >> > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot_______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users |