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).
Computer code for electronic-structure calculations within Density-Functional
Theory and Density-Functional Perturbation Theory, using pseudopotentials and a
plane-wave basis set.
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.