geometry weight optimization with mlhl target
Dear Phenixbb, How does one optimize geometry when using the mlhl target in refinement with Henderson-Lattman coefficients in the input reflection file? The wxc_scale keyword is not recognized when I used the mlhl target, but it is recognized when I use the ml target by setting main.use_experimental_phases=false. Blaine Blaine Mooers Assistant Professor Department of Biochemistry and Molecular Biology University of Oklahoma Health Sciences Center S.L. Young Biomedical Research Center Rm. 466 Letter address: Shipping address: P.O. Box 26901, BRC 466 975 NE 10th Street, BRC 466 Oklahoma City, OK 73190 Oklahoma City, OK 73104-5419 office: (405) 271-8300 lab: (405) 271-8313 fax: (405) 271-3910 e-mail: [email protected]mailto:[email protected] webpage: http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/g...
Hi Blaine, I'm not sure I understand what's happening. The target weights optimization is totally disconnected from target type, that is it should work with any target: LS, ML, MLHL, etc. Could you please send me all necessary inputs and explain how you run refinement so I can reproduce this myself? Thanks, Pavel On 5/3/12 2:27 AM, Mooers, Blaine H.M. (HSC) wrote:
Dear Phenixbb,
How does one optimize geometry when using the mlhl target in refinement with Henderson-Lattman coefficients in the input reflection file?
The wxc_scale keyword is not recognized when I used the mlhl target, but it is recognized when I use the ml target by setting main.use_experimental_phases=false.
Blaine
Hi Pavel, I re-examined by command file and found a typo. I am now optimizing the geometry with the mlhl target. Best regards, Blaine On May 4, 2012, at 3:44 AM, Pavel Afonine wrote:
Hi Blaine,
I'm not sure I understand what's happening. The target weights optimization is totally disconnected from target type, that is it should work with any target: LS, ML, MLHL, etc.
Could you please send me all necessary inputs and explain how you run refinement so I can reproduce this myself?
Thanks, Pavel
On 5/3/12 2:27 AM, Mooers, Blaine H.M. (HSC) wrote:
Dear Phenixbb,
How does one optimize geometry when using the mlhl target in refinement with Henderson-Lattman coefficients in the input reflection file?
The wxc_scale keyword is not recognized when I used the mlhl target, but it is recognized when I use the ml target by setting main.use_experimental_phases=false.
Blaine
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participants (2)
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Mooers, Blaine H.M. (HSC) -
Pavel Afonine