[phenixbb] metal ion

[Pavel Afonine]

Hi Chen,

currently phenix.refine will consider your Ca as neutral.  For the 
moment you can emulate the difference by refining its occupancy, which 
is not ideal of course but will make the map clearer.

Ralf might be able to fix it after March 12.

Pavel.


On 2/19/10 7:03 PM, chene at umbi.umd.edu wrote:
> Dear Phenix users,
> My question may have been asked before.
> I am refining a structure containing calcium ions.
> I am wondering if the program considers it to be divalent Ca++ or 
> neutral calcium atom.
> It seems that the ion and neutral atom have different atomic 
> scattering factors.
>
> Thanks
>
> Chen
>
>
> Chen Chen, PhD, Research Associate
> Center for Advanced Research in Biotechnology (CARB),
> University of Maryland Biotechnology Institute (UMBI),
> 9600 Gudelsky Drive, Rockville, MD 20850
> 240-314-6122
>
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