Have you guys checked out BallView?
It’s GPL, has energy minimisation with AMBER, CHARMM, MMFF94 and four
types of optimization algorithms. It also appears to have SMILES to
3D. It’s C++/Qt with a Python interpreter embedded.
Documentation is poor, just install it and check it out. Runs out of
the box on Windows.
Noel
On Saturday 22 March 2008 11:52:54 Noel O’Boyle wrote:
Have you guys checked out BallView?
It’s GPL, has energy minimisation with AMBER, CHARMM, MMFF94 and four
types of optimization algorithms. It also appears to have SMILES to
3D. It’s C++/Qt with a Python interpreter embedded.Documentation is poor, just install it and check it out. Runs out of
the box on Windows.
I was certainly aware of it and have a copy of the source code. I have also
played with it on the Mac. We have a list of other software projects,
programs etc on the Avogadro wiki to keep track of places where we might be
able to share code or see how other programs handle things.
A lot of it is developer time, priorities etc.
Thanks,
Marcus
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:
http://avogadro.openmolecules.net/wiki/Developer:Links
Thanks!
-Geoff