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6 Jan
2015
6 Jan
'15
11:27 a.m.
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