Hi Bob-
> You should be able to be a bit more selective.
>
> delete hydrogens {atomno=3}
>
I tried that, but during a chain build, atomno is a problem because
duplicate atomno's are created. I tried atomIndex per your above suggestion,
but {atomIndex=3} did not seem to be an acceptable atom expression.
> 4) After the use of "delete hydrogens;minimize addHydrogens," subsequent
>> bond lengths in a growing molecule retain the length of the original atom.
>> This was the original behavior of "minimize addHydrogens," but you fixed
>> that.
>>
>>
> say again?
>
>
If I start with methane and build a C-C chain, I can at any point add a
halogen followed by "minimize" producing a reasonable C-X length. The
instant that I apply "delete hydrogens;minimize addHydrogens" that's over.
Subsequent X is added at a C-H length.
hours, not days.
>
>
You're amazing! You obviously lead several fully active lives. I'd need lots
of naps. On this note, what's going on with Jmol and Epcot? I've recently
moved back to Florida, and I'm taking the granddaughters to Disney in March.
I take it that you just finished some type of Jmol project at Epcot??
I'll update the chemagic site with what I have on my home server and send
you specific examples. I need to make sure that I have the most recent Jmol
version. Is this still the 11.9.30_dev link that you sent in a previous
email?
Otis
--
Otis Rothenberger
http://chemagic.org
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