[phenixbb] serial MR / refinement
Nat Echols
nechols at lbl.gov
Tue Feb 3 07:33:58 PST 2015
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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