thanks. Got it. Will put out a version tonight.
On Sun, Apr 13, 2014 at 6:25 PM, Eric Martz <[email protected]>wrote:
> Dear Bob,
>
> Current Jmol does not recognize the hydrogen in water as belonging to
> water. As The hydrogens are in 'hoh' but not in 'water'.
>
> This bug appears to have crept in between 14.0.11 and 14.0.12.
>
> Consider 7AHL which has 818 water oxygens and 1,636 water hydrogens,
> for 2,454 total water atoms.
>
> In recent Jmol's (tested 14.1.12_2014.03.27 and 14.0.13):
> - select water gives 818 atoms. INCORRECT should be 2,454
> - select hoh gives 2,454 atoms. CORRECT
> - select _H and water gives 0 atoms. INCORRECT
> - select _H and hetero gives 1,636 atoms. ALL IN WATER
>
> In Jmol 14.0.4, 14.0.7, 14.0.11:
> - select water gives 2,454. CORRECT
> - select _H and water gives 1,636 atoms. CORRECT
>
> -Eric
>
>
>
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--
Robert M. Hanson
Larson-Anderson 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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