Re: Extensible Simulation Package for Research on Soft matter
Chris Walker <firstname.lastname@example.org> writes:
> Chris Walker <email@example.com> writes:
> > Andreas Tille <firstname.lastname@example.org> writes:
> > > On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote:
> > >
> > > > other candidates in this category are, IMHO,
> > > >
> > > > | 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
And Bryan Bishop has just posted a link to the wikipedia list of
similar software. This list contains information on the licence and
functionality of all the software.