Martin Slavík wrote: >In Jmol I really miss displaying electrostatic potential with /Rasmol/ >coloring scheme (it is usefull for depicting small variances in partial >charges and handy for educational purposes) for every file type. > I'm not certain what that coloring scheme is, but it's possible that you aren't taking full advantage of the isosurface command. You can set the range of colors to whatever you want, and there are five or six color schemes. Can you be more specific -- a specific file, perhaps?
> In >Chime there was a possibility to display electrostatic potential for >every file type (eg. MOL), nowdays in Jmol we can display it only for >certain file types. > No one will tell us what secret the Chime developers used to fake charge distributions. So we made the decision this past summer to not have Jmol do that and instead allow for any file type that has charge data in it already to be displayed. It's a slightly different philosophy. But there are many file types now that are supported, and if you have another, I can do that in a day. > In addition, for files without appropriate data >(MOL, CML), label %P displays partial charge=0 instead of -- or some >approximation (as in Accelrys ViewerLite). > > > Again, Jmol is not going to get into the approximation business in this regard. I think as a web page developer you just have to know what files you are working with and choose file types that are appropriate. Then you won't have this problem. >I will enjoy to have possibility to display such rough approximation >(electrostatic potential with /Rasmol/ coloring scheme) and/or label for >partial charge for files without appropriate data. > > Not going to happen, sorry. That decision is final - we need the appropriate data. Partially this is so that we can say that when you look at a rendering of MEP in Jmol it reflects what the calculation intended, not some crude approximation invented by me. That's one difference between Jmol and Chime. Is there a reason you can't have control over using the %P label option only when appropriate? Bob ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
