On Tue, Apr 19, 2011, Dachuan Guo wrote:
> Thanks for your advice, I found that tleap added OXT atom to the end of
> the pdb file and -1 charge was added to the system, which may cause that
> error.
> > > QMMM: System specified with odd number of electrons ( 2697)
Just a note that this is a very large quantum system. If you are new to these
sorts of calculations, you might want to consider gaining experience with a
smaller quantum region. (Of course, lots depends on what sort of system it
is, and what calculations you are planning on doing.)
....dac
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Received on Tue Apr 19 2011 - 05:00:02 PDT
