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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