[phenixbb] General Question !!!
protkryst at gmail.com
Wed Aug 1 10:28:23 PDT 2007
Hi all and Pavel !!
I asked this question more of academic interest than for any
particular purpose. Thanks a lot.
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.
> 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
> > 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
> Lawrence Berkeley Laboratory
> 1 Cyclotron Road
> BLDG 64R0121
> Berkeley, CA 94720, USA.
> phenixbb mailing list
> phenixbb at phenix-online.org
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