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 -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
