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Re: Extensible Simulation Package for Research on Soft matter

Hi Andreas,

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.

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.

Andreas Tille wrote:
> Hi,
> thanks to a hint from Helge Kreutzmann I had a look at ESPResSo++
>     http://espresso.scai.fraunhofer.de/
> Extensible Simulation Package for Research on Soft matter
> ESPResSo is a highly versatile software package for the scientific
> simulation and analysis of coarse-grained atomistic or bead-spring
> models as they are used in soft matter research, with emphasis on
> charged systems.
> Helge told me that there are plans to release this as Free Software
> which is currently not announced on their web page.  It might be a
> good idea if somebody would keep an eye on this to make sure we
> will be able to support the process by high quality Debian packages.
> Kind regards
>        Andreas.

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