On Sun, Jun 29, 2008 at 07:03:58PM +0100, Chris Walker wrote: > == Chemistry === > field::chemistry > > === Structure calculation === > > ==== Abinitio ==== > (should DFT be listed separately here?
DFT is ab initio, despite all rumours. > Abinit (currently under physics) > MPQC > psi > > > ==== Semi Empirical ==== > mopac > > > === Molecular graphics === > Bkchem > rasmol > pymol > Gabedit (possibly also referenced in abinitio) > Chemtool > garlic > gchempaint > grcystal > Gdis > jmol Certainly the chemistry stuff should get better sorted, and this is on my TODO list for debichem. In particular, the last group needs more grouping (molecular modelling, 2D structure editing etc.) At the same time, I am wondering why abinit got uploaded to pkg-scicomp without consulting the debichem team first? If abinit is really only interesting to physicists I guess that's fine, but the description seems to indicate otherwise. It seems pointless to have competing packaging groups around, I thought pkg-scicomp was mainly packaging software which is of general interest to scientific computing (like lapack, blas, etc.), not specific applications for which other packaging groups (and debian-science more generally) are already available. cheers, Michael -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
