Bob, I'm trying to set a MEP data range for carbocations. I don't understand an aspect of the Jmol message record. Forgive the tilde's below. They are to eliminate line breaks in my JavaScript Jmol message trap:
isosurface color range .3 .5 colorscheme 'high' resolution @res vdw 80% map mep opaque;~isosurface1 created with cutoff=0.0; number of isosurfaces = 1 isosurface full data range 0.41223556 to 0.6573585 with color scheme spanning 0.3 to 0.5~delay 2;~echo;~~Script completed~script 18 started~set picking off;~set picking on;~set bondpicking false;~bondPicking = false~axes off;~hover off;~echo;~~ The data range 0.41223556 to 0.6573585 seems to vary with the partial charges, but seems unrelated to the actual partial charges. The result below is for "range all" on the allyl cation and benzyl cation, respectively. In the snippet above, I was just trying out values other than "range all." full data range 0.41223556 to 0.6573585 with color scheme spanning 0.41223556 to 0.6573585 data range 0.28645405 to 0.5315478 with color scheme spanning 0.28645405 to 0.5315478 All of this is part of my attempt to make Spartan charge numbers work well with Accelrys charge numbers. Can you give me any information on the origin of these numbers - calculated from my charges??? Otis PS Thanks for the feedback on the array question. -- Otis Rothenberger chemagic.com ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
