JmolConstants
"@water _g>=" + GROUPID_WATER + " & _g<" + (GROUPID_WATER + 3)
+ ", oxygen & connected(2) & connected(2, hydrogen or deuterium or
tritium), (hydrogen or deuterium or tritium) & connected(oxygen &
connected(2) & connected(2, hydrogen or deuterium or tritium))",
"@hoh water",
Bob
2010/2/27 Angel Herráez <[email protected]>
> > >Status: Closed
> > >Resolution: Fixed
> > Summary: water is not solvent
>
> > >Comment By: Bob Hanson (hansonr)
> > Date: 2010-02-27 09:19
> >
> > Message:
> > fixed for Jmol 11.8.19 and Jmol 11.9.31
> >
> > sure enough. That's broken at least back to 11.6.
> >
> > select ions
> >
> > actually selects ALL
>
>
> Good. I still have a doubt lurking:
>
> If I understand correctly, apart from reading group IDs, Jmol interprets
> water molecules
> based on their chemical structure (as e.g. in xyz or mol files, with no
> group IDs).
> I think also important that "solvent" will include such water (not sure if
> it is doing so now, still
> haven't found the code where ID-less water is interpreted)
>
>
>
>
>
>
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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
------------------------------------------------------------------------------
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