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
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 [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb
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