On 22/03/2008, Geoffrey Hutchison firstname.lastname@example.org wrote:
On Mar 22, 2008, at 12:16 PM, Marcus D. Hanwell wrote:
Have you guys checked out BallView?
Tim and I have raided the source code for improving the Open Babel
force field code. The one of the students published his thesis online
and included some nice explanations of fast analytical gradients.
AMBER and CHARMM would be nice additions too, but may not happen
inside Open Babel until after 2.2. (That’s not to say that Avogadro
won’t get them and they’ll move into Open Babel for the next release.)
The downside to BallView is that the user interface isn’t great. But
as Marcus said, we keep a list of related projects – both for
inspiration, and for possible collaborations.
Noel, you have a great list on the Linux4Chemistry site. If there are
others we should add to the links page, please add them:
I feel that maintaining one list is quite enough for me! Also, I’m not
really familiar with many of these programs.
In fact, I’m pulling my hair out as I wanted to add a view() method to
Pybel. This would give a rasmol-like basic 3d view of a molecule (no
crufty menus or options, etc.). Unfortunately, all of the programs
I’ve investigated have poor documentation - I’ve had a frustrating
afternoon looking at Ballview and PMV and with nothing to show in the
end. I’m holding out high hopes for Avogadro though.