Re: Extensible Simulation Package for Research on Soft matter
Chris Walker <firstname.lastname@example.org> writes:
> Andreas Tille <email@example.com> writes:
> > On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote:
> > > other candidates in this category are, IMHO,
> > >
> > > | QUANTUMESPRESSO | http://www.quantum-espresso.org/
> > > Integrated suite of computer codes for electronic-structure calculations and
> > > materials modeling at the nanoscale. It is based on density-functional theory,
> > > plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
> > >
> > > PWscf http://www.pwscf.org/
> > > Computer code for electronic-structure calculations within Density-Functional
> > > Theory and Density-Functional Perturbation Theory, using pseudopotentials and a
> > > plane-wave basis set.
> > >
> > > CP2K http://cp2k.berlios.de/
> > > Perform atomistic and molecular simulations of solid state, liquid, molecular
> > > and biological systems. It provides a general framework for different methods
> > > such as e.g. density functional theory (DFT) using a mixed Gaussian and plane
> > > waves approach (GPW), and classical pair and many-body potentials.
> > So do you think that we should start with a "simulation" task in Debian
> > Science.
> I suspect "simulation" is too generic. The packages you list perfom
> abinitio quantum mechanics to determine structure
> > 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.
> 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