It would be helpful if you could be very specific. Are you reading a file,
or creating a molecule via a C++ program? What sort of output are you
looking at, a particular file (like SMILES, SDF, or PDB)? The best way is
to give a concrete example with sample files that will allow others to
repeat your results.
Regards,
Craig
On Mon, Jan 11, 2016 at 6:02 AM, David van der Spoel <sp...@xray.bmc.uu.se>
wrote:
> Hi,
>
> for a number of ions, like hydronium (H3O+) and perchlorate (ClO4-) OB
> does detect all bonds. Is this determined by input files (like
> bondtyp.txt) or by the code itself? Suggestions for how I can fix it?
>
> Cheers,
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> sp...@xray.bmc.uu.se http://folding.bmc.uu.se
>
>
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--
---------------------------------
Craig A. James
Chief Technology Officer
eMolecules, Inc.
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