On Tue, Feb 5, 2013 at 4:27 PM, Marko Wehle <Marko.Wehle.mpikg.mpg.de>wrote:
>
> Hi Daniel, indeed - in the meanwhile I was using a sed onliner to fix the
> count of residues in my scripts.
> Yes, the substructure section and the rest seems pretty correct. I'm still
> glad, that I can use the cpptraj mol2 file output.
> Because the mol2 output from top2mol2 is even worse and much harder to fix
> in an automated workflow ;)
>
FWIW, ambpdb has a -mol2 option that might get the substructure right (I
think I added that in, but it's been awhile).
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Feb 05 2013 - 18:00:03 PST
