Hello Huang,
There were in fact errors but it seems to be that the pdb file is to
blame. Like so many before there were simply inconsistencies in the
naming of the individual atoms.
That said.. tleap made no errors, entirely user generated.
Now, having established the problem, I'd like to ask another question
in general about tleap, specifically, how does it assign the location
of missing atoms for library or added molecules?
-David
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Received on Sat Jan 07 2017 - 04:30:02 PST
