[Molecularmechanics] Recycling CML

[Konrad Hinsen]

On Wednesday 05 November 2003 13:12, David van der Spoel wrote:

> > Why? That is exactly what I had in mind by the way, I was just wondering
> > how best to specify intermolecular bonds (keeping in mind that "molecule"
> > really means "fragment" here).
>
> why not use some of the ideas I put forward in the FSatom tutorial?
> (described in http://dirac.cnrs-orleans.fr/~hinsen/lyon-xml.pdf)

What you have shown there is basically a special case of what we are currently 
discussing here, special in the sense that it is specific to chains and has 
no other fragments than the chain elements. That makes some things simpler, 
in particular the specification of links between chain elements.

I think that for a general format we must allow more nesting levels.

Konrad.
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