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One or more copies of the same model

  1. Prepare an ASCII file containing h, k, l, Fo,$ \sigma$(Fo). Give it the name data.hkl
  2. Get a copy of the PDB file containing the coordinates of your search model. Edit the CRYST card, and give unit cell dimensions and space group number of the target structure. Give it the name model.pdb
  3. Do Qs -reso <low> <high> -auto <xxx>, where <low> and <high> are resolution limits, and <xxx> is the number of copies of your search model in the asymmetric unit of the target structure (eg. Qs -reso 20 4 -auto 2). Check that the program goes through the initialisation phase and starts the actual minimisation.
  4. Start a proper batch job (and forget about it for a few days ? a few weeks ?).


NMG, January 2005