Electronic-structure codes:

• Quantum-ESPRESSO 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.

Molecular Graphics:

• XCrySDen is 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 Fermi surfaces.
  See http://www.xcrysden.org for more information and download.

Other software:

Not yet available.