On Tue, Jan 12, 2010, Alan wrote:
> > >
> > > I am using AT 1.3 (with sqm) in either Linux 64 (Debian 5.0 with gcc) and
> > > Mac OSX (10.6.2 with intel and intel mkl).
If you look at the Mac sqm.out file, you will see that the geometry
optimization never converged, which is probably a result of bad SCF
convergence. (We are working on improving the latter.) For some (round-off
related?) reason, the linux calculation *did* converge, so that explains why
the charges are slightly different in the two results. FWIW, the linux
results should be the more correct ones.
We will add this test case to our list of molecules that we are testing.
Thanks for the report.
...dac
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Received on Wed Jan 13 2010 - 06:00:04 PST
