On Nov 22, 2009, at 11:50 AM, Maia Cherney wrote:
Hi Pavel, I just installed the phenix-1.5-2 version and got some problems using my previous .def file (from 1.4-4 version).
The result of the refinement was a new pdb file, but no mtz file with map coefficients. The error message:
Sorry: Duplicate mtz_label_amplitudes:FOFCWT
I guess, I need to remove some lines from my old .def in a new refinement run, but can I get the mtz without rerunning the refinement (it takes a very long time to rerun it with tls etc.)
Two methods: 1) Run phenix.create_maps (or click "Create Maps" in the GUI). Note that by default, this program does not automatically fill missing F(obs) with F(calc) in the standard weighted difference maps, but phenix.refine does. You'll probably want to turn this on. 2) phenix.model_vs_data coords.pdb data.mtz --map=2mFo-DFc_filled phenix.model_vs_data coords.pdb data.mtz --map=mFo-DFc_filled ("_filled" is optional) -Nat -------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 [email protected]