On Fri, Oct 11, 2013, mmalett.nmt.edu wrote:
> >
> >> Loading Mol2 file: ./PFB1.mol2
> .<TRIPOS>SUBSTRUCTURE
> 1 1 TEMP 0 **** **** 0 ROOT
The problem is with the above line, which is missing one of the needed
elements. It should look like this:
1 PFB 1 TEMP 0 **** **** 0 ROOT
The next question is: how did you create this mol2 file? If it came through
the antechamber suite, we need to try to identify and trap the problem that
led to not having the substructure name (second item in the line above).
....regards...dac
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Received on Fri Oct 11 2013 - 10:30:04 PDT
