I certainly see your point. Once defaults are in, though, that's pretty much
a done deal.
The idea in this case was that this is the only mechanism for changing the
radii of specific bonds that already exist. So it is conservative -- with
modify as the default you can always undo it; with create as a default,
that's trickier.
On Sun, Sep 21, 2008 at 1:25 PM, Volker Blum <[EMAIL PROTECTED]> wrote:
> Thanks again! I could not try yet but am sure it'll solve the issue.
> I did read the documentation on atomExpression and could not figure out the
> exact syntax from there - what I was missing was a few examples like yours.
> Would it make sense to put some examples there, or did I miss that, too?
> (possible!)
>
So noted. Atom expressions can be incredibly complex. I don't know how much
could be added to the documentation in that regard. Maybe you can suggest
some very specific (few) examples.
Better to get Angel's book! :)
Bob
> best
> Volker
>
>
> On Sep 21, 2008, at 5:14 PM, Angel Herráez wrote:
>
> On 21 Sep 2008 at 15:50, Volker Blum wrote:
>
> - the sequence of commands
> structure HELIX (atomno=17,18,19,27,28,29,37,38,39,47,48,49);
> ribbon on
>
> does nothing at all in my case (those are the numbers of the
> backbone ...-CCN-CCN-...'s . The whole thing is clearly helical - what am I
>
> missing?)
>
>
> It's just that you cannot specify atom numbers that way.
>
> structure HELIX (atomno=17, atomno=18, atomno=19, etc
> or
> structure HELIX (atomno>=17 and atomno<=19, atomno>=27 and atomno<=29,
> etc
>
>
> Thanks for your help, and sorry about the perhaps silly follow-up
> questions.
>
>
> No problem, we are here to learn and to help
>
>
>
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> --------------------------------------------------
> Dr. Volker Blum
> Fritz-Haber-Institut der MPG
> Abteilung Theorie
> Faradayweg 4-6
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--
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
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