[cctbxbb] e density from atomic model?

[Pavel Afonine]

Hello,

yes. You can read more about it, for example, here:

Afonine P.V. & Urzhumtsev, A. (2004). Acta Cryst., A60, 19-32.

Code example is attached. Note, this is just one way of doing this. 
Other ways are possible in CCTBX. You can also specify scattering table 
to use, which can be wk1995, it1992, n_guassian, neutron, electron (for 
pointers to literature about these scattering tables see Acta Cryst. 
(2012). D68, 352-367.).

Pavel


On 1/6/15 11:27 AM, TJ Lane wrote:
> Crystallography pros,
>
> Field-outsider asking for advice here.
>
> Is there a standard way to estimate the electron density on a grid 
> from an atomic model (e.g. PDB coordinates of atoms)?
>
> One thing that occurred to me was to simply FT the Cromer-Mann 
> atom-centered Gaussians commonly used to model atomic form factors. 
> Perhaps there is a more standard way, though? And possible code to 
> mooch...?
>
> Thanks much!
>
> TJ
>
>
> _______________________________________________
> cctbxbb mailing list
> cctbxbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/cctbxbb

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