Things to notice

  • The current QM/MM implementation in ADF is limited to a total of 1000 QMMM atoms;
    currently, a new implementation is underway that is more flexible, and that doesn't have this limit.
    It will be available within the near future.
  • The pdb2adf program uses AMBER parameter files, and is setup to work with the AMBER force field,
    version AMBER95, which is designed for and works well for biosystems.
  • For questions, remarks, contact: support@scm.com or m.swart@few.vu.nl.

 

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