On Fri, Dec 05, 2014, hannes.loeffler.stfc.ac.uk wrote:
> Read the chapter in the manual on antchamber and the GAFF force field.
> It has something to say about convergence failures in sqm.
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1469E+07 DeltaE = 0.3107E+00 DeltaP = 0.4433E-01
> QMMM: Smallest DeltaE = -0.4193E-03 DeltaP = 0.6142E-02 Step = 453
In particular, see note #6 in Section 14.2 of the Amber14 manual. However,
there are some molecules that we can't get to converge, especially (but not
only) if one has a poor starting geometry.
The R.E.D. has an alternate approach to creating ligand charges.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 05 2014 - 12:30:03 PST
