Hi all,
I was having problems running PM6 on a system that contained chlorine
atoms. I decided to experiment with a much simpler system: methane v.
chloromethane. My original system was solvated in acetonitrile and water,
so for consistency I solvated the methane and chloromethane as well. After
taking the same steps to equilibrate the solvated methane and
chloromethane, when methane was treated quantum mechanically with PM6, the
simulations ran without problems. When chloromethane was treated with QM,
the simulations immediately gave SCF convergence errors. I suspect it's an
issue with the d-orbital parameters, but that is speculation. A more
conclusive test might be to try fluoromethane as well.
I've attached all input, output, prmtop and restart files for the two step
equilibration as well as the input and output files for the QM dynamics.
The files are in a tar-ed folder 'chloromethane.tar.gz'.
It's entirely possible that this error is due to a fault on my part, but I
thought it was worth pointing out for investigation
Dan Hatfield
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Received on Thu Jul 26 2012 - 17:00:04 PDT
