[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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