[Molecularmechanics] Recycling CML

[Jakob Schiøtz]

--- Konrad Hinsen <hinsen@cnrs-orleans.fr> wrote:
> 
> > About the atom ID, can we assign a _global_ label to each atom
> (smallest
> > unit), like 1,2,3,4... for easy acess?
> 
> Only if we have an explicit element for each atom. And even then, as
> Peter 
> explained, this can cause headaches when trying to merge two files.
> 
> On the other hand, I am not sure that this is needed. For what
> purpose would 
> you want to be able to refer to one particular atom from an arbitrary
> place 
> in the file?

Perhaps one could have some kind of optional, global atom-id, where the
 standard specifies that they may be lost when merging files.  On the
other hand, is it useful.  It could always be added to the standard
later, if needed.

/Jakob



=====
Jakob Schiotz, CAMP and Dept. of Physics, Tech. Univ. of
Denmark, DK-2800 Lyngby, Denmark.  This email address is
used for newsgroups and mailing lists (spam protection).  
Official email: my-last-name at fysik dot dtu dot dk 
When spammed too much, I'll move on to schiotz3@yahoo.com

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