Is the goal here the other chirality, or is that the problem?
On Jul 9, 2013 8:47 AM, "Jason Swails" <jason.swails.gmail.com> wrote:
> On Tue, Jul 9, 2013 at 5:21 AM, Karl N. Kirschner <
> kkirsch.scai.fraunhofer.de> wrote:
>
> > Hi,
> >
> > At one time there was a bug concerning this in tleap (and g/sleap??),
> > and I am not sure if it was ever corrected. If I recall correctly, the
> only
> > work-around I found was to construct the enantiomer using an external
> > editor (e.g. PyMol) and load it into xleap. This preserved the
> connectivity
> > and dihedral angles.
> >
>
> Why not just create the enantiomer inside tleap itself? For instance to
> translate GLU its D-enantiomer:
>
> transform GLU { {1 0 0} {0 1 0} {0 0 -1} }
>
> This seems a bit easier than building a residue elsewhere and ensuring that
> the naming convention is done 'correctly' for tleap to recognize the
> correct parameters.
>
> That said, I typically avoid letting tleap build entire sidechains whenever
> possible.
>
> 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 Jul 09 2013 - 06:00:05 PDT
