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Re: [Jmol-users] bondOrder - what about 2.5 ?
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From: Bob H. <ha...@st...> - 2007-10-03 13:11:57
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shouldn't be too difficult. I will look into it. Then -2.5 would have the dashes on the other side. Nick Greeves wrote: > Hi Bob et al, > I would like to request 2.5 is recognised as well and interpreted as a > double bond and a partial bond. > I have wished for this in acylium ion formation and reactions of alkynes. > > All the best > > Nick > > -- > > WWW Pages: http://www.liv.ac.uk/Chemistrywww/Staff/greeves.html > > Tel: +44 (0)151-794-3506 (3500 secretary) > > > > On 3 Oct 2007, at 09:36, jmo...@li... > <mailto:jmo...@li...> wrote: > >> >> bondOrder command >> >> ----------------- >> >> >> Jmol 11.2 introduced the capability to save the state, and part of that >> >> turns out to be the capability to define a bond order directly for a >> >> specific bond. The "bondorder" command was designed to do this; now I'm >> >> documenting it; Jmol 11.3.27 cleans up the command a bit. >> >> >> select * >> >> bondOrder single >> >> >> really this is the same as >> >> >> connect (*) (*) modify single >> >> >> One difference is that the bondOrder command also >> >> accepts numerical values. See >> >> http://chemapps.stolaf.edu/jmol/docs/?ver=1.4&command=bondorder >> <http://chemapps.stolaf.edu/jmol/docs/?ver=1.4&command=bondorder> >> >> >> Another difference is that if a set of bonds are chosen first, using >> >> >> select bond ({10,11,12}) >> >> bondOrder 1.5 >> >> >> then bondOrder acts DIRECTLY on that set of bonds. No reference to atoms. >> >> ({0}) is the first bond. Use at your own risk! >> > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >This SF.net email is sponsored by: Microsoft >Defy all challenges. Microsoft(R) Visual Studio 2005. >http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >Jmo...@li... >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |
