Dear Prof. Case,
I know about the bugfix, but I am still not sure to apply.
I mean, I am running antechamber over ~9000 ligands. I first have to wait
these jobs to finish and than analyse how many of them ran into "QMMM:
WARNING!..."
But then let me ask you something to better understand sqm.out info.
If for any reason, sqm prints "QMMM: WARNING!..." at least once it means
that according to the bugfix the calculation will stop with a fatal failure,
right?
However, what exactly means when I see something like this:
[snip]
sqm energy: 160 -238.2213 0.000754
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 = -0.2644E+07 DeltaE = -0.1397E-08 DeltaP = 0.3227E-08
QMMM: Smallest DeltaE = -0.4657E-09 DeltaP = 0.3227E-08 Step = 3
sqm energy: 170 -238.2214 0.001097
sqm energy: 180 -238.2214 0.000298
Final SCF energy is -238.22140565750306
That this sqm calculation is not good enough even with this unique warning
almost in the end?
What exactly these lines means:
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
Is it only "this step" that will be compromised? Or my whole calculation is
doomed?
For the example above, if I use -ek "qm_theory='AM1', grms_tol=0.05,
tight_p_conv=0, scfconv=1.d-8," I got NO Warnings, so would be a better
result (Final SCF energy -235.67194987277617) than the original one above?
Many thanks in advance,
Alan
On Thu, Jan 14, 2010 at 14:11, case <case.biomaps.rutgers.edu> wrote:
> You probably should consider applying bugfix.1, which will make this a
> fatal
> failure.
>
>
--
Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)
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Received on Thu Jan 14 2010 - 08:00:02 PST
