Re: [Jmol-users] distinguishing two (small) molecules in an asymmetric unit

[Robert H. <ha...@st...>]

select molecule=1
select molecule=2

etc.

or

var n = {*}[0].molecule  #  molecule of the last atom

for (var i = 1; i < n; i++ ) {
  x = {molecule=i}
  print "molecule " + i + " is " + x
}


On Mon, Feb 22, 2010 at 3:46 PM, Thomas Stout <tho...@gm...>wrote:

> OOPS - just found this in my Drafts folder from last week....
> -------------------------------------------
>
> Thanks Angel - that was certainly one of my problems!  I now realize
> that I need a slightly more complicated approach. For the general case
> of "N" molecules in the asymmetric unit, is there a designation of
> "molecule(x)", where x runs from 1 to N?  If not, I'll write a loop to
> find them & register them into variables...
>
> -Tom
>
> Sent from a tiny virtual keyboard.
>
> On Feb 19, 2010, at 5:11 PM, Angel Herráez <ang...@ua...>
> wrote:
>
> > The syntax is not correct:
> >
> > measure RANGE 1.8 3.2 (within(molecule,_F)) (not within(molecule,_F))
> >
> >
> >
> > ---
> > ---
> > ---
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>
> ------------------------------------------------------------------------------
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> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


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