Hi,
On upgrading Analysis to 1.0.7 recently one of our projects failed to
open due to a missing xml file in ccpnmr1.0/data/ccp/chemComp/other
We tracked down the problem to the fact that the offending file had been
created when the relavant molecular system had been created (we used
Format Converter from within Analysis to load the sequence from the PDB,
and an ammonium ion in the PDB had inadvertantly been included in the
molecular system).
I'm not sure whether this is the intended behaviour, but writing such
project-specific data to this location rather than with the rest of the
project files has obvious implications for project portability. It also
means that non-standard molecules cannot be created/manipulated by users
without write acccess to the ccpnmr installation directories.
Clearly ours is a trivial example - the ammonium has no real place in
our molecular system - but the issue seems a bit more general.
Chris MacRaild
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