-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
On May 1, 2008, at 2:43 PM, Noel O'Boyle wrote:
> Is it possible to carry out a geometry optimization using CDK 1.0.2?
> If so, I would really appreciate some example (pseudo)code starting
> from a Molecule with coordinates. I have played around with the
> various classes but I can't figure it out.
AFAIK, the builder3d code is not very robust. I don't even know if
it's being worked on anymore
- -------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
- -------------------------------------------------------------------
Accuracy, n.:
The vice of being right
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.8 (Darwin)
iEYEARECAAYFAkgaEHYACgkQZqGSLFHnnoRI4ACgw+/CcyXEXFH8q/IOLYyVRnfj
nQ0AniN9HPXYNGa2vB1MG1oSoQAWHYux
=tEwI
-----END PGP SIGNATURE-----
-------------------------------------------------------------------------
This SF.net email is sponsored by the 2008 JavaOne(SM) Conference
Don't miss this year's exciting event. There's still time to save $100.
Use priority code J8TL2D2.
http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
