Dear All,
I'm currently hitting an issue within tleap when loading a PDB file
corresponding to a predefined residue. Specifically, it is being
triggered when tleap adds a missing heaving atom which is absent the
PDB. The reside is a heme residue in the compound I state and the PDB is
missing the ferryl oxygen (O1).
I've entered this in AMBER's bugzilla with lots more information and a
test case:
http://bugzilla.ambermd.org/show_bug.cgi?id=151
I'd be really grateful if someone more familiar with this code could
perhaps suggest some new ideas for me to try with respect to this.
Thanks,
Mark
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Received on Thu Nov 17 2011 - 08:30:04 PST
