On Sep 21, 2008, at 8:40 PM, Robert Hanson wrote:
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.
My guess is that Angel's two examples might cover 80% of cases ...
(yes, there are faster methods for more specific questions, but
atomno is unbeatable wrt generality)
Better to get Angel's book! :)
Point taken - this sounds like a useful thing to have for our
library, in fact. (if I still remember a week from now, when I next
have time)
best wishes
Volker
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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--
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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