[phenixbb] General Question !!!

[john kryst]

Hi all and Pavel !!

         I asked this question more of academic interest than for any
particular purpose. Thanks a lot.

regards
John

On 8/1/07, Paul D. Adams <PDAdams at 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
> > _______________________________________________
> > phenixbb mailing list
> > phenixbb at phenix-online.org
> > http://www.phenix-online.org/mailman/listinfo/phenixbb
>
> --
> 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
> http://cci.lbl.gov/
>
> Lawrence Berkeley Laboratory
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> --
>
>
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