Quoting Miguel <[EMAIL PROTECTED]>: > > to be able to display _partial_ charge values > > as Labels in Jmol (as Atom Name Labels are displayed). > > select <set-of-atoms>; > label "%P"; # show partial charge as the label
All works pretty good with however one problem: See http://www.u-picardie.fr/labo/lbpd/jmol-10.00/Test/MeOH.html With the corresponding CML file converted from a Tripos file: http://www.u-picardie.fr/labo/lbpd/jmol-10.00/Test/MeOH.cml The values of atomic charges have _only_ 4 digits: <atom id="a6" elementType="H" x3="-1.1399" y3="-1.1399" z3="0.0000"><scalar dictRef="jmol:charge">0.4262</scalar></atom> But 8 digits are displayed !!! Changing the charge value to 0.6666 for this atom in the .cml file => the 4 digits requested are then displayed... Bizarrrre ;-) What is this problem ? A bug ? Thanks, regards, Francois ------------------------------------------------------- This SF.Net email is sponsored by: Power Architecture Resource Center: Free content, downloads, discussions, and more. http://solutions.newsforge.com/ibmarch.tmpl _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
