Bob, I just exchanged emails with Pino Striccoli. He was having a problem with the default load of ESP charges in a Spartan file Jmol load. This goes back to 2010. After a lengthy exchange of posts, you decided that this was the best course of default Spartan load:
"Jmol 12.1.41 fixes a bug that while SpartanStudent reports EPS charges, Jmol was using Mulliken charges by default. Now charges read from SPARTAN files by default are ESPCHARGES, and one needs to apply filter "MULLIKEN" to read those charges instead." The docs report: “FILTER “ESPCHARGES" loads ESP charges rather than Mulliken charges; these are better for displaying electrostatic maps using isosourface molecular map MEP." This is perfectly correct, but the Jmol filter for Mulliken is FILTER “MULLIKEN.” If you poke around the Spartan file itself, the terms “ESPCHARGES” and “MULCHARGES” are used. This suggests to the “poker” that the filter term for Mulliken should be “FILTER “MULCHARGES.” FILTER “MULLIKEN” is not referenced in the current docs. Otis -- Otis Rothenberger o...@chemagic.org http://chemagic.org ------------------------------------------------------------------------------ Transform Data into Opportunity. Accelerate data analysis in your applications with Intel Data Analytics Acceleration Library. Click to learn more. http://pubads.g.doubleclick.net/gampad/clk?id=278785471&iu=/4140 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
