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[modeller_usage] Different behavior about mislabeled HETATMs since 9v9
- To: modeller <modeller_usage@listsrv.ucsf.edu>
- Subject: [modeller_usage] Different behavior about mislabeled HETATMs since 9v9
- From: Yingjie Lin <Yingjie.Lin AT mssm.edu>
- Date: Tue, 25 Oct 2011 22:28:01 -0400
Hi MODELLER,
I found different behavior between 9v7 and 9v9 (also 9v10)about mislabeled HETATMs. I haven't tried 9v8 so I don't know how it would behave.
This problem occurs when dealing with a PDB file containing mislabeled HETATMs (some heteroatoms labeled as ATOM). When MODELLER reads in such a PDB file with model.read() and then writes in out with model.write(), 9v7 automatically corrects the labeling, however 9v9 and 9v10 do not.
I wonder whether that's an intended change or a bug.
- Yingjie