Menu ▾ ▴

Home

Burkhard Schmidt

Welcome to the TRAJectory LABoratory!

TrajLab (which stands for TRAJectory LABoratory) consists of two sets of MATLAB program packages. While subproject MolDynSim deals with generation of molecular trajectories (and other aspects of molecular simulation), subproject MetaStable is dedicated to the analysis of molecular trajectories by detecting metastable conformations, as well as other analysis techniques.

  1. MolDynSim: Classical molecular dynamics simulations based on arbitrary force fields.
    Comes with its own Wiki, SVN and Tickets

  2. MetaStable: Metastability analysis of molecular conformations by clustering techniques.
    Comes with its own Wiki, SVN and Tickets

Probably TrajLab is the first attempt for a general purpose molecular simulation package written in MATLAB. While the authors are aware that many other highly specialized and highly optimized program packages for the same or similar purposes exist (e. g. AMBER, GROMACS, NAMD, etc.), the MATLAB environment offers easy access to manipulating the codes, testing novel algorithms, working with non-standard force fields and performing all kinds of numerical experiments. To be used mainly in teaching!

Started early 2010, the TrajLab project is still in a rather early stage. Any help in further development is highly appreciated.

Project Admins: