[phenixbb] serial MR / refinement

[Nat Echols]

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


> On Feb 3, 2015, at 1:03 AM, Eike Schulz <eike.schulz at embl.de> 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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