[Jmol-users] bondOrder - what about 2.5 ?

[Nick G. <ngr...@li...>]

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... 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
>
> 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!