This page contains a list of codes promoted by DEMOCRITOS.
is an integrated suite of computer codes, 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). It is
freely available to researchers around the world under the terms of the GNU
General Public License.
The Quantum-ESPRESSO distribution can be downloaded from http://www.quantum-espresso.org
Classical Molecular Dynamics codes:
DLPROTEIN is a package to simulate complex molecular environments.
A suite of software utilities assist the user in designing and handling the molecular topologies
and analysing the output of the simulations. DLPROTEIN is written by S. Melchionna and S. Cozzini and it is a development
of the original general purpose package DLPOLY
written at Daresbury Lab (UK) by Willian Smith and Tim R. Forester.
See the eLab site for more information.
a crystalline and molecular-structure visualisation program. It
facilitates a display of isosurfaces and contours, which can be
superimposed on crystalline structures and interactively rotated and
manipulated. It also possesses some tools for analysis of properties
in reciprocal space such as interactive selection of k-paths in the
Brillouin zone for the band-structure plots, and visualisation of
See http://www.xcrysden.org for more information
last modified: 09.11.2007