Changes between Version 2 and Version 3 of phenix-what-3-24-22


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Timestamp:
Mar 22, 2022, 5:11:18 PM (4 years ago)
Author:
pett
Comment:

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  • phenix-what-3-24-22

    v2 v3  
    44
    55 Automation::  Able to construct initial model without human intervention given reasonable starting data.  Available via GUI or command line.
    6  Ligand fitting:: In addition to automated fitting of known ligands, can identify ligands from a difference map.  Refinement parameters for ligands not in its monomer library can be developed through through its electronic ligand builder and optimization workbench (eLBOW).
     6 Ligand fitting:: In addition to automated fitting of known ligands, can identify ligands from a difference map.  Refinement parameters for ligands not in its monomer library can be developed through its electronic ligand builder and optimization workbench (eLBOW).
    77 Programmable:: Built on C++/Python, many fundamental objects/functions provided by Computational Crystallography Toolbox (cctbx) and scriptable from there.  Moving to Python 3.
    88 Broad/diverse development team:: Current groups: Paul Adams (LBL); Tom Terwilliger (LANL); Randy Read (Cambridge); David and Jane Richardson (Duke)