[Jmol-users] Re:xyz vs pdb

[RichBall <rg...@el...>]

The PDB file-format is an *extremely* poor one for use in a more expressive
crystallographic environment. It works for proteins, but as far as the more
complicated crystallography questions? I'd not recommend trying to force other
information into that format. A far more flexible format, that works just as
well for proteins, is CIF (I assume you are all aware that the PDB is able to
supply CIF format files for all PDB entries, and these have the property of
being corrected as well -- what a concept! <g>).

Rich