Re: Extensible Simulation Package for Research on Soft matter
Chris Walker <chrisw@chiark.greenend.org.uk> writes:
> Chris Walker <chrisw@chiark.greenend.org.uk> writes:
>
> > Andreas Tille <tillea@rki.de> writes:
> >
> > > On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote:
> > >
> > > > other candidates in this category are, IMHO,
[snip details]
> > > >
> > > > | QUANTUMESPRESSO | http://www.quantum-espresso.org/
> > > > PWscf http://www.pwscf.org/
> > > > CP2K http://cp2k.berlios.de/
> >
> > > Do we have any existing packages which fit into this task.
> >
> > abinit and openmx are both do DFT calculations and are part
> > of the physics metapackage.
> >
> > http://wiki.debian.org/DebianScience/Chemistry
> >
> > lists mpqc and psi3 as well - AFAIK, these don't do DFT, but do do
> > abinitio calculations.
> >
> > There are thus already 4 abinitio programs in Debian, in addition to
> > the three you mention.
>
> And in addition to that, there is a possible ITP of DFT++ at
> http://lists.debian.org/debian-science/2008/07/msg00088.html
And Bryan Bishop has just posted a link to the wikipedia list of
similar software[1]. This list contains information on the licence and
functionality of all the software.
Chris
[1] http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software
Reply to: