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Computational Materials Science Toolbox

Code development: Maciej Matyka

- Written in C++ - Platform independent software (program runs on MS Windows, Linux, SGI IRIX,   - SunOS/-Solaris, HP-UX, IBM-AIX, DEC Alpha/COMPAQ Tru64) -

Portable graphics techniques:   - OpenGL viewport for real-time visualisation.
- FOX for Graphics User Interface (portable Fox-toolkit)

- Molecular Dynamics Specific features:   - 2D (surfaces) and 3D (bulk) simulations for gases, liquids and solids.
- Automatic lattice generation: SC, FCC, BCC, Diamond, HCP
- Integrators: Verlet, Velocity Verlet; Gear Predictor-Corrector (future)
- Potentials: Lennard-Jones, Embedded Atom Method, Stillinger-Weber,
  Tersoff and others to be included. - Fast Force calculations (using tabulation for 2 & 3 body functionals)

- Interactive features:   - user can change all physics variables at GUI level (implemented & onging)
- user can interact directly with entire system of atoms (in progress)
- add/delete atoms, change temperature, velocities etc.

- Multiple output choices:   - digital AVI/MPEG animation capability (real time atomic display).
- single snapshots atomic positions.
- ray tracing algorithm (in progress).
- text data tables for scientific analysis (in progress).
- postscript formatting of output (in progress).

Real-time visualisation of a 3D, SC system

Real-time visualisation of a 2D, FCC system

Responsible for this page: Thomas Lingefelt
Last updated: 10/29/14