Hello, First of all Jmol is an amazing program and I am extremely impressed by its rapid growth since I started using it about two moth ago. I have difficult time keeping up with the updates. Kudos to the developers!
I have just replaced version 11.8 with 12.08. Since I am still very new to Jmol some of the questions or comments are most likely due to my ignorance, but here they go: 1. It looks like in contour plots (or equivalent color-filled projections) hovering above contour line or a color border does not display the values associated with that line. It did in 11.8 version. 2. The isosurface (mostly orbitals) calculations seem slower with 12.08 than with 11.8. I did not do any quantitative comparison, but that is my impression upon checking on several different computers. 3. Display results differ (slightly) between versions. For example: isosurface estrans2 cutoff 0.09 phase color darkred darkblue color translucent atomicOrbital 2 0 0 1.0; isosurface escross2s color absolute -0.2 0.40 plane xy resolution 6 atomicOrbital 2 0 0 1.0 gives somewhat different relative sizes of the contour (colored cross-section) and orbital boundary. BTW: Is there a way to plot contour or color-filled-projections of electron density rather than the wavefunction? 4. 12.08 has difficulty in displaying jvxl file written by 11.8. It does it very slowly (several minutes) and --after finally loading -- the model cannot be interacted with. I have encountered only one example of this difficulty, and the jvxl file re-written with 12.08 Jmol works fine. Could this have anything to do with the changes in the spartan file reader? (my jvxl files are based on smol spartan files) I had to add noOrient filter for several of my other structres to recover the previous model orientation. BTW: a suggestion: perhaps the listings of new features in the new versions (such as this one: http://chemapps.stolaf.edu/jmol/docs/examples-12/new12.htm) should separately highlight changes that result in different behavior in the new version. It would help (at lest novices like me) to make adjustment when changing to a new version. Thank you again for your work on Jmol and your help in learning how ti use it. PM ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
