[phenixbb] General Question !!!

Paul D. Adams PDAdams at lbl.gov
Wed Aug 1 10:17:15 PDT 2007

Hi John,

   no. This was done many years ago in XPLOR, but programs such as  
phenix.refine, CNS and refmac do not use charges. Their inclusion  
tends to generate problems (incorrectly placed residues being  
strongly attracted to one another). In the future we hope to  
investigate methods to use charges towards the end of refinement.


On Aug 1, 2007, at 10:11 AM, john kryst wrote:

> Hi all !!
>             Please bare with me.. one general very basic question.  
> Do we use electrostatic charges in x-ray refinement.
> regards
> John
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> phenixbb at phenix-online.org
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Paul Adams
Senior Staff Scientist, Physical Biosciences Division
Head, Berkeley Center for Structural Biology
Deputy Principal Investigator, Berkeley Structural Genomics Center

Building 64, Room 248
Tel: 510-486-4225, Fax: 510-486-5909

Lawrence Berkeley Laboratory
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Berkeley, CA 94720, USA.

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