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Re: Extensible Simulation Package for Research on Soft matter

Andreas Tille <tillea@rki.de> 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[1]

> 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. 

One could consider including the 4 molecular mechanics packages:

adun.app Molecular Simulator for GNUstep
avogadro advanced molecular editor
ghemical A GNOME molecular modelling environment
gromacs Molecular dynamics simulator, with building and analysis tools 

and if you include those, you should definitely include 
mopac7 a semi-empirical quantum chemistry library.

as it is half way between the two categories.

Maybe also tessa, mpb and meep - in the physics task, and in the
"Electromagnetism and Optics" category on the physics wiki.

>  (If not
> I will finally start my intend to make sure that Blends tools will work
> reasonably on those tasks files that do not contain any existing package
> (= do not create a useless metapackage or bugs pages but create a tasks page
> with yellow and red sections).

There are definitely packages in debian that do the same thing as the
packages you mention.

> > As it happens I'm working at SCAI, but not in the mentioned project. The compute
> > kernel of ESPResSo++ shall be developed at MPI for Polymer Research.
> Please keep us informed if you know any helpful information for packaging.

[1] No doubt a quantum chemist/physicist will be along shortly to correct me. 

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