Dear all,
I am looking for a way to automate molecular replacement and refinement
runs.
From ligand / fragment screening trials we have many datasets of the same
protein with various resolutions (2.8 – 1.2Å). The apo-structure is known
and well refined. The cell constants are fairly similar but not in all
cases identical, hence I would prefer a MR run prior to the refinement.
I am sure this can somehow be realised with some shell-script but maybe
there is some more sophisticated way of realising this?
I would also be happy for partial solutions or general advise to the
problem.
Best regards
Eike
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