Bob, I decided to pull the charges out of the iSpartan files using Jmol's javascript getPropertyAsString with fileContent after the spartan file is loaded. This allows me to provide users with the ability to 3-way "toggle" MULCHARGES, ESPCHARGES, and NATCHARGES without reload of the model. The student user at Bradley is using this to study partial charges, so the "toggle" is a nice feature for her.
The difference between my old spartan files and these new spartan files, iSpartan AND files from the latest version of "big" Spartan in use at Bradley University, is the number of spaces after the "PROP" markers!!! I made the old and new files compatible by parsing the files with regular expression splits. My next question with all of this is about MO data. I see now that what iSpartan is doing is providing limited MO data - HOMO, LUMO, and a few other MO's close to HOMO and LUMO. Here's a link to the text version of the iSpartan file for ethylene: http://chemagic.org/ethylene.txt Is there any chance of pulling HOMO and LOMO surfaces out to this file once it's loaded in Jmol via the aforementioned approach I used for charge? While the student at Bradley got me started on this, it seems to me that iSpartan is a very nice low budget way to access spartan files that might be of interest to my secondary school low budget users. Otis -- Otis Rothenberger o...@chemagic.org ------------------------------------------------------------------------------ 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 Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
