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
