On Tue, Jul 9, 2013 at 8:53 AM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> Is the goal here the other chirality, or is that the problem?
>
I think they were trying to work around the problem of tleap adding in the
sidechain with the wrong chirality by building with a residue template that
itself had the wrong chirality (the "two wrongs make a right" idea).
I may have gotten it wrong, but I was just trying to suggest an easier way
of creating a residue with an inverted chirality directly in tleap rather
than going through the trouble of an external program and having to do all
of the work of atom naming and charging.
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 - 07:30:03 PDT
