Re: [Jmol-users] Label for Atomic charges

[A. H. <ang...@ua...>]

Hello  François

> We use CML/.mol2 files to display charge values in different web sites.
> See for instance: http://q4md-forcefieldtools.org/REDDB/

Right now I cannot se any models in that page due to a Java security lock. (It may be my 
system, these problems are more frequent lately with new versions of Java).
Anyway,

> I checked and in "Style/Labels", we can display three labels so far.
>                      with Elements Symbol
>                           Atom Name
>                           Atom Number
> 
> Is it possible to add the "atom charge" and "force field atom type" as  
> new labels ? (I thought this was done from the discussion in the AMBER  
> mailing list. Did I miss something ?)

The menu choices are very restricted, giving only the most common options, but yes you 
can get atom charge either using the console or a script within the webpage:
  label %P
(that is for partial charge; formal charge is %C but I gues that's not what you need)
The FF atom type can be displayed in a label using the recently added
  label %B 


In addition, if you want those to be in the pop-up menu, you can create and load a custom 
pop-up menu for your applets. See
http://wiki.jmol.org:81/index.php/Custom_Menus