AMBER Archive (2009)

Subject: Re: [AMBER] using sqm from AmberTools 1.3

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Wed Dec 23 2009 - 08:26:36 CST

On Wed, Dec 23, 2009, David A. Case wrote:
> On Wed, Dec 23, 2009, Alan wrote:
>
> > 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 = -0.1216E+07 DeltaE = -0.8180E+02 DeltaP = 0.2721E+00
         ^^^^^^^^^^^^^^^^^^

Just an additional note: the energy listed above is very suspicious. Try
setting ntpr=1 and maxcyc to some small value (like 20 or so), and seeing
what shows up in the sqm.out file. Double-check that you have a reasonable
starting geometry.

...dac

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