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Numerical methods are of little use without ready-to-use and tested implementations. Our policy is to make all methods developped in the group freely available to the scientific community.


The Molecular Modelling Toolkit is a library which contains a wide range of algorithms that are used in molecular simulations and modelling. It is particularly useful for data analysis and visualization, but also contains standard techniques such as energy minimization and Molecular Dynamics. All our recently developped techniques for biomolecules have been implemented in MMTK.

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nMOLDYN is an interactive analysis program for Molecular Dynamics simulations. It is especially designed for the computation and decomposition of neutron scattering spectra, but also computes other quantities.

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ScrewFrame is a geometrical model for protein secondary-structure analysis.

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An infrastructure for packaging and publishing data, code, and documentation.

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ScrewFit is a program for the characterization of protein secondary structures. It provides an efficient description of structural motifs based on simple geometrical assumptions.

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ScientificPython is a Python library for common tasks in scientific computing.

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DomainFinder is an interactive program to analyze collective motions in large proteins, either by comparing two experimental structure, or by applying an efficient normal mode technique to a single structure. Proteins up to a few thousand residues can be treated on a desktop computer in a few minutes.

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DensityFit combines a low-resolution electronic density map for a protein (usually obtained by electron microscopy) and an atomic-resolution structure (usually obtained by X-ray crystallography) of the same protein in a different conformation in order to predict the atomic-resolution structure of the conformation described by the density map.

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DigiPlot is an interactive program for extracting numerical data from scanned plots.

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HYDROLIB is a Fortran library for the accurate evaluation of hydrodynamic interactions in colloidal suspensions.

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