[cctbxbb] e density from atomic model?

TJ Lane tjlane at stanford.edu
Tue Jan 6 11:27:35 PST 2015


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
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