On Thu, Mar 24, 2016 at 7:23 AM, David A Case <david.case.rutgers.edu>
wrote:
>
> Yes: alphabetical order on atom type for A,B,D; break ties by using the
> atom
> name. (Easier: sort alphabetically on a key formed by the atom type
> followed
> by the atom name.)
>
IIRC, the tie breaking by atom name is not yet implemented. Also, I think
there's an initial ordering on residue number...? There must be
*something* else, since I've seen lots of impropers that don't do
alphabetical-by-type.
But alphabetical by name breaking type ties should definitely be
implemented.
--
Jason M. Swails
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Received on Fri Mar 25 2016 - 06:00:06 PDT
