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
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Received on Mon Nov 17 2014 - 08:30:02 PST
