Hi all,
I'm running QM/MM simulations on Amber12 using PM6 theory and I've
frequently been receiving SCF Convergence errors ('Unable to achieve self
consistency to the tolerances specified. No convergence in SCF after 1000
steps...'). By experimenting with various settings, I found that setting,
qm_ewald = 2, seems to solve the problem. The Amber11 manual says that
this setting has not been extensively testing and I was wondering if
anyone could offer me informations about how it may affect the dynamics of
my simulations, or if anyone has encountered a similar problem/solution.
Thanks!
Dan Hatfield
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Received on Fri Jul 13 2012 - 09:30:03 PDT
