Towards automated crystallographic structure refinement with phenix.refine
Lawrence Berkeley National Laboratory · Los Alamos National Laboratory · +5 more institutions
Abstract
Phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement.…
Citation impact
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10Topics & keywords
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- Computer science
- Automation
- Software suite
- Graphical user interface
- Resolution (logic)
- Range (aeronautics)
- Programming language
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