[AMBER-Developers] Chirality routines in tleap; do they do the correct thing with coordination numbers >4

From: Mark Williamson <mjw.mjw.name>
Date: Thu, 17 Nov 2011 16:13:24 +0000

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:


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.



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Received on Thu Nov 17 2011 - 08:30:04 PST
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