> For now, why not just run antechamber without the -bcc flag? That will
> give
> you all the files, just without the (rather incorrect) am1-bcc charges.
>
I can only regret for my short imagination, while thanking you very much.
francesco
On Mon, Nov 17, 2014 at 5:01 PM, David A Case <case.biomaps.rutgers.edu>
wrote:
> On Sun, Nov 16, 2014, Francesco Pietra wrote:
> >
> > Run semi-empirical minimization
> > &qmmm
> > qm_theory='AM1', grms_tol=0.0002,
> > tight_p_conv=1, scfconv=1.d-10, qmcharge=-1,
> > /
> > 7 N9 31.5580 25.3660 39.2430
> > ............................
> >
> >
> > Apparently you are right. I repeated the job, making sure to have
> inserted
> > "-m 2". Could that be fixed?
>
> > Although I fully agree with your warning about trying to parameterize
> > organic radicals, I tried to have the antechamber output, on which to
> > substitute data from the ab initio calculation, as I find it difficult to
> > build the entire FF without a layout.
>
> For now, why not just run antechamber without the -bcc flag? That will
> give
> you all the files, just without the (rather incorrect) am1-bcc charges.
>
> ...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 17 2014 - 09:00:02 PST
