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  • AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
     
  • CDO

    CDO is a large tool set for working on climate and NWP model data. NetCDF 3/4, GRIB 1/2 including SZIP and JPEG compression, EXTRA, SERVICE and IEG are supported as IO-formats. Apart from that CDO can be used to analyse any kind gridded data not related to climate science.

  • Chenomx NMR suite is an integrated suite of tools that allow you to easily identify and quantify metabolites in NMR spectra. The following products make up Chenomx NMR Suite:

  • Gaussian performs semiempirical and ab initio molecular orbital (MO), density functional, and molecular mechanics calculations.

  • HDF-EOS libraries are software libraries built on HDF libraries. It supports three data structures for remote sensing data: Grid, Point and Swath. There are two versions of HDF-EOS libraries: HDF-EOS2 and HDF-EOS5.

  • Octave (a.k.a GNU Octave) is a open source computational software built to be compatible with Matlab.

  • ORCA is a quantum chemistry tool with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to correlated ab initio methods.

  • VMD

    VMD - Visual Molecular Dynamics

  • Xaim is a X11 Motif graphical user interface to several programs based on some aspects of the Theory of Atoms in Molecules developed by Prof. R.F.W. Bader and coworkers.