Software projects

Free software

Both our WavePacket and Trajlab software projects are hosted at SourceForge, one of the leading platforms for the development of free software, from where downloads of (current and previous) versions of the source codes as well as documentation, instructions, and support are available. In particular, our packages come with extended Wiki documentation. Even inexperienced users should be able to pursue their own simulation tasks within short time. Many worked-out examples illustrate the use of the WavePacket and TrajLab simulation tools, along with complete input and output files, partly also with (animated!) graphics. If you are interested, you are welcome to join the further development work.

WavePacket project

WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, partly also classical or quantum-classical Liouville equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. Allowing for easy visualization of quantum dynamics 'on the fly', WavePacket is suitable for teaching quantum mechanics as well as for research projects in physics and chemistry, see also the numerous demo examples that can be found on the associated Wiki pages.

Note that the main WavePacket project, as well as these two sub-projects, come with extensive Wiki documentation, see the hyperlinks above.

TrajLab project

TrajLab (still in beta-phase) is probably the first attempt for a general molecular simulation package in MATLAB. It is a set of three packages of MATLAB scripts serving the following purposes:

  • MolDynSim: classical molecular dynamics simulations based on (existing) force fields

  • MetaStable: metastability analysis of molecular conformations by adaptive clustering

  • MindStorms: demonstration experiments using LEGO MindStorms robots, see also here

While the authors are well aware that many other more specialized and/or highly optimized program packages for the same or similar purposes exist (e. g. AMBER, GROMACS, NAMD, etc.), the user-friendly MATLAB environment offers easy access to understanding and manipulating the codes, testing novel algorithms and non-standard force fields, advanced analysis techniques, and performing all kinds of numerical experiments with TrajLab. To be used mainly in teaching!