I’m including a draft of a message I’m going to post to the heavy-
traffic Computational Chemistry List (CCL.net) later this week. Please
reply with any feedback.
I think we do need to make some web site improvements before we call
attention to ourselves. I’m going to make a first start at some on-
line documentation for tools, engines, and extensions. This can
eventually go into the Docbook and Qt help system, but we’ve got to
What do you think of the announcement? Did I miss anything? Should I
add more to the “help us” list?
The Avogadro project is proud to announce the release of Avogadro 0.8.
Avogadro is a free, open source, cross-platform molecular editor
designed for flexible use in computational chemistry, molecular
modeling, bioinformatics, materials science, and related areas.
Packages are available for Mac OSX, Windows and Linux, as well as open
source provided under the GNU GPL.
For more information:
At the moment, it is best at small molecule building, including built-
in molecular mechanics (MMFF94 and UFF), and input generation for
Gaussian 03 and GAMESS-US. Some support for crystallographic unit
cells is included, as well as a fragment database which includes a
variety of small molecules, amino acids, nucleic acids, and
saccharides. It also offers a variety of VdW surfaces and isosurfaces
from Gaussian cube or checkpoint files.
Future plans include additional builder tools (crystals, biomolecules,
nanotubes, etc.), embedded Python scripting, full documentation and
tutorials, interfaces to additional computational packages, and more.
It offers a framework for extending to new tools, rendering options,
and plugins of all sorts.
Our design for Avogadro makes it exceptionally easy to extend. Since
the program is free, open source software, you can extend existing
functions, or add your own plugins. Indeed, almost every feature is
already a plugin. Need custom analysis tools? No problem.
How can you help?
- We need your feedback, testing, and encouragement. Particular help
would come from developers on Windows.
- We need translators. Currently, we have English, French, and German,
but other languages would be most welcome.
- We need interest in coding (in C++ or Python) for new computational
packages or other plugins.
While there are many very good visualization tools, there are very few
good, intuitive molecular editing packages. We believe that open
source can bring together a broad community of active developers. In
~18 months, we have gathered 12 developers and over 8,000 downloads.
Not bad for a set of beta releases from a set of volunteers.
We also think that Avogadro makes for a solid platform for using and
developing a range of computational chemistry tools. We use customized
plugins for our own research and want to make it easier for others.