Computer Simulations in Physics

iMD - Interactive Molecular Dynamics Package

programming: Maciej Matyka

Software developed for purposes of "An application for CENIIT funding" project.
Project leader: Valeriu Chirita, IFM, Link. University
Project Home Page .

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iMD Feature list (work in progress)
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 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)

iMD Feature list (work in progress)

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:
- Potentials:
- 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)

iMD Examples (work in progress)
Latest Shot (21.10.2003 evening) [Huge Anim 1] (~14MB) [Huge Anim 2] (~12MB)
Latest Shot (21.10.2003 afternoon)
Latest Shot (21.10.2003 afternoon)
Latest Shot (21.10.2003 morning)
It is nothing really special at the moment but shows the basics of MD. Initial structure: Simple Cubic Number of Particles: 729 Boundary Conditions: Periodic (XYZ) Potential: Lennard - Jones 12-6 with closest image convention Atoms: Ar Other forces: none ------------------------------------------------------------------------------------------ Initial structure: Face Centered Cubic Number of Particles: 192 Boundary Conditions: Periodic (XZ) Potential: Lennard - Jones 12-6 with closest image (XZ) convention Atoms: Ar Other forces: Gravity, Collision with the ground