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Installation of Prosa2003
  1. Fill out License form and download Prosa2003 from

  2. Unpack it and run installation script:

    mkdir prosatemp
    mv prosa2003.linux.tar.gz prosatemp
    cd prosatemp
    tar xvf prosa2003.linux.tar.gz
    sudo ./prosa2003.install

    Provide fresh target folder, PDB folder and PDB binary folder (anything works, neither is used by Biskit). We choose to install prosa into /usr/local/lib/prosa2003.

  3. Link the prosa binary into your favourite bin folder

    This requires a trick because the default prosa2003 script only works in the prosa2003/bin folder. Instead of a link create the following file in, e.g., /usr/local/bin:

    /usr/local/lib/prosa2003/bin/prosa2003 $*

    This assumes you installed Prosa into /usr/local/lib/prosa2003. Adapt the line accordingly!

    Make the file executable, for example:

    sudo chmod 755 /usr/local/bin/prosa2003


    If you use a binary name different than prosa2003 or a location that is not in the $PATH, you will need to adapt the Biskit configuration file exe_prosa2003.dat -- Copy it from biskit/external/defaults to ~/.biskit/ and adjust the bin parameter. See also below!

  4. Activate license

    The file LicenseDB should arrive via e-mail. Copy it into the ProSaData folder of your prosa installation.


    For a larger number of computers (cluster nodes) you should send an e-mail with a list of hardware addresses to rather than filling out the license form 100 times. The LicenseDB file can hold many license keys for different machines (one license per line).

  5. Set $PROSA_BASE

    Point the PROSA_BASE environment variable to the location of the Prosa potential files, e.g.:

    export PROSA_BASE=/usr/local/shared/Prosa2003/ProSaData

    (for bash and zsh) Add this line to your shell configuration file (.bashrc, .zshenv, etc.).

    Alternatively, you can also copy the exe_Prosa2003.dat from biskit/external/defaults to ~/.biskit/ and assign the PROSA_BASE value in this file. Biskit will then create the PROSA_BASE variable on the fly before calling Prosa. By default, Biskit only checks that PROSA_BASE exists (this is the effect of an empty variable in the environment section of the settings file).

  6. Test Prosa installation

    Run test code:

    python biskit/Biskit/

    This should yield:

    Result:  [ -94.568  -64.903 -159.463]

    Problems? See Prosa troubleshooting!

see Prosa2003
Custom configuration:
see biskit/external/defaults/exe_prosa2003.dat