Hi David and Jim,
Thank you both for the quick feedback. Right now David's solution (and
implementing the advice on p287 note 6) isn't working for me, but I suspect
this is because I'm using AmberTools 16 instead of 18. I'll upgrade to the
modern version and reopen this conversation if I still have trouble.
Thanks,
Jeff Wagner
On Mon, Nov 5, 2018 at 11:11 AM David A Case <david.case.rutgers.edu> wrote:
> On Fri, Nov 02, 2018, Jeffrey Wagner wrote:
> >
> > I am attempting to run partial charge calculations for a set of
> molecules.
> > I've found that sqm fails frequently on nitriles connected to aromatic
> > systems.
>
> Please try the suggestion on p. 287, Note 6, (especially adding
> "ndiis_attempts=700,"; I'd suggest leaving the scf convergence
> unchanged).
> For me, your sqm.in file runs fine with this change.
>
> This really should be the default, but it would break backwards
> compatibilty and might make some simpler molecules go slower, so
> we've never done it.
>
> (Developers: one possibility is to intercept an SCF convergence error,
> and re-run with the option above.)
>
> ....dac
>
>
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Received on Tue Nov 06 2018 - 08:30:02 PST
