On 8/1/07, Paul D. Adams <PDAdams@lbl.gov> wrote:

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.

   Cheers
        Paul

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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--
Paul Adams
Senior Staff Scientist, Physical Biosciences Division
Head, Berkeley Center for Structural Biology
Deputy Principal Investigator, Berkeley Structural Genomics Center

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