Try phenix.ligand_pipeline - it was written for exactly this purpose.

On Feb 3, 2015, at 1:03 AM, Eike Schulz wrote:

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 realized with some shell-script but maybe there is some more sophisticated way of realising this?

I would also be happy for partial solutions to the problem.

Best regards

Eike

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