[Debichem-devel] Chemistry wiki page

[Michael Banck]

On Tue, Oct 07, 2008 at 12:10:14AM +0100, Chris Walker wrote:
> I have added almost all[1] the science-chemistry packages to the
> http://wiki.debian.org/DebianScience/Chemistry page. I have done some
> categorisation of them, but mainly from their descriptions - so
> corrections welcome.

Thanks, I've now extended it a bit and shuffled things around.

> apbs Adaptive Poisson Boltzmann Solver in particular I don't know how
> to categorise.

I put it under "Calculations - other".  It
calculates stuff, just not the energy or its gradient.
 
> I have also included the abinitio package abinit and OpenMX - from the
> physics task, and the v-sim structure viewer (again from the physics
> task). Should these be added to the science-chemistry task?

v-sim probably (I think we had a discussion about it).

My previous opinion still holds - some packages are both applicable to
Biology and Chemistry or to Physics and Chemistry.  About the ab initio
DFT packages, they are more physics than chemistry I guess but might
make sense to include in a chemistry task as well.  I personally see the
boundary when it comes to periodical condensed system; those are more
physics while molecular systems are more chemistry.  But oh well.


Michael