Hi Everyone,
I tried to run MD simulation with PM6 Hamiltonian for a small charged
cluster contained d-orbital element. After ~ 38 steps of simulation, the
system blows up with error message as follows:
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.6307E+06 DeltaE = 0.1152E-01 DeltaP = 0.3365E-02
QMMM: Smallest DeltaE = 0.3550E-03 DeltaP = 0.2442E-02 Step = 787
Then, I set up another simulation for the same system with Gaussian
interface. The simulation runs well.
Andy Goetz suggested that can be related to SCF convergence algorithms
in sqm. I am wondering if anyone knows how to overcome this problem.
The mdin (both in sqm and Gaussian interface), inpcrd, prmtop and run
files are attached.
Thanks,
Wei
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Received on Thu Sep 27 2012 - 17:00:03 PDT
