Dear Eike,
we have a simple automation exactly for this problem: a pipeline called
DIMPLE. In Diamond it's run automatically after data collection, if the
user provided pdb file.
If you have CCP4 installed try:
dimple file.mtz file.pdb output_dir
The last arg is a directory where you want resul
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 b
