Normally protein coordinates are generated from electron density, such as that from X-ray scattering experiment. In my case, I want the reverse - PDB to electron density mesh. I thought it was more trivial and a program should be available. But Google did not give me any luck.
Is there any existing python library/program which converts protein coordinate (pdb) into electron density mesh (custom resolution)? If not, how should one proceed? The orbital and atomistic electron density varies among atom types.
Your suggestion appreciated.
The precision of electron density I am interested in is ~ 1-2A so hopefully DFT level might not be necessary in my case. The aim is to visually resolve sidechain atoms. Since there could be manipulation of the PDB upstream, some crystal structure information could be lost.
Indeed the raw electron density might provide such information but a unified treatment of PDB coordinate homogenizes structures, making a more fair comparison between them, specifically in my case.