Re: multiple NMR models

• Messages sorted by: [ date ][ subject ][ author ]
• Previous message: Frances Bernstein: "atom numbering in mmCIF"

The question of unique atom numbers is not just a PDB question, but
a serious mmCIF and DDL question.  At present _atom_site.id is the
key for the atom_site category and "must uniquely identify a
record in the ATOM_SITE list"  Certainly you may define a new and
different key instead, but you would be making a major change
in mmCIF in so doing.  You don't re-use an atom number when you have
alternate pisitions for an atom.  It would seem similar in concept
not to re-use them for multiple models.
  -- H. J. Bernstein

• Previous message: Frances Bernstein: "atom numbering in mmCIF"