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Re: Extensible Simulation Package for Research on Soft matter

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.  Do we have any existing packages which fit into this task.  (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).

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.

Kind regards



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