Alexandre Bonvin bio photo

Computational Structural Biology group focusing on dissecting, understanding and predicting biomolecular interactions at the molecular level.

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HADDOCK2.4 manual

HADDOCK2.4 manual

Changes with respect to version 2.2

HADDOCK2.4 has been made compatible with CNS version 1.3. Because of changes in CNS1.3, the linkage files in the toppar directory do no longer contain wild cards. All linkages are specified explicitely.

Also, only three character residue names are now used:

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Accordingly, all protocol files have been modified to make use of WAT, HOH and TIP3.

For use with CNS version 1.3, the 5.4 version of the protein topology and parameter files MUST be used:

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And for DNA:

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A CNS version check has been build in the parameter files.

Other main changes with respect to version 2.1 are listed in the following:

  • to be added

Please send any suggestions or enquiries to Alexandre Bonvin