Re: quick chemistry drawings
On Thu, Jun 09, 2005 at 02:03:32PM -0400, Matt Price wrote:
> hey folks,
>
> what tools to people use to do quick drawing or modelling of
> molecules/chemical reactions/etc? I have tried ghemical and find it a
> little bit clumsy, didn't notice anything else with apt-cache. Thanks
> as always for the help!
I'm not sure what you mean by "modeling"--is that visualization or
actual calculations (I have seen it used with both)?
For drawings I use chemtool. A tad clunky and quirky, but it does a
good job in the end, and exports ps images which I insert into my LyX
generated files. There are some others, but I frankly find this to
work as well as those, and it also exports to xfig files so you can
tweak/add things.
Visualization? Rasmol and a host of others. I'm playing a lot with
chimera now and like it, but I'm still a beginner with it. There is
another one out there called Deep View (formerly Swiss-PDB viewer).
You might look into Kinemage too, depending on your needs--it has a
number of presentations already prepared for it.
Others exist as well. A site I ran across recently has a number of
links to stuff like this:
http://molvis.sdsc.edu/visres/molvisfw/titles.jsp
If you are into calculations, there are a number of programs out there
running from quantum mechanical to molecular dynamics, and everything in
between. Last semester I found WebMO ( www.webmo.net ), which works as
a simple front end to Gamess, but I imported structures from ghemical
since WebMO's builder was flakey. Some standard Googling should bring
up places to visit.
There are only a few of any of these packaged under Debian. Most
others I have tried worked well from their respective sites.
HTH,
Kenward
--
In a completely rational society, the best of us would aspire to be
_teachers_ and the rest of us would have to settle for something less,
because passing civilization along from one generation to the next
ought to be the highest honor and the highest responsibility anyone
could have. - Lee Iacocca
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