[MMTK] modeling arbitrary structures

Konrad Hinsen hinsen@cnrs-orleans.fr
Wed, 8 Aug 2001 14:38:12 +0200


> > I wish we had some better data exchange format than PDB, preferrably
> > XML-based.
> 
> Have you looked at the Chemical Markup Language?
> http://www.xml-cml.org/

Yes, although that was a long time ago. At that time at least, CML lacked
almost everything that I wanted for simulation purposes, and I am not
at all happy with its principle of delegating many things to "conventions",
including insufficient conventions such as PDB.

Konrad.
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