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Contents
- Prepare an ASCII file containing
h, k, l, Fo,(Fo). Give it the name
data.hkl
- 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
- 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.
- Start a proper batch job (and forget about it for a few days ? a few weeks ?).
NMG, January 2005