On Tue, Apr 28, 2015 at 10:08 AM, Hannes Loeffler <
Hannes.Loeffler.stfc.ac.uk> wrote:
> On Tue, 28 Apr 2015 09:56:02 -0400
> Jason Swails <jason.swails.gmail.com> wrote:
>
> > Also, purine is a rather common biological fragment, so I doubt it
> > lies outside of the chemical space targeted by antechamber.
>
> But it is not a purine because C5 and N4 are swapped (numbering
> according to the OP's pasted PDB file), whatever this is now called.
> What that means for the chemistry I do not know.
>
Ah, right you are. Looks a lot like one at first glance, though :).
Still, parmchk2 should probably find reasonable starting guesses for the
parameters (since the atom types won't be too drastically different from
what would be assigned to a purine).
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Apr 28 2015 - 07:30:03 PDT
