Hi Rajiv,
we have an in-house code enabling Amber optimizations with DFTB3 with D3
correction (more details in this paper:
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00670) if that would be of
any help for you.
Best,
Pavlina Pokorna
On Sun, Aug 11, 2019 at 6:55 PM Rajiv <rajivkarpharma.gmail.com> wrote:
> Dear Amber Users,
>
> Regarding the implementation of DFTB3 method, is there any update of adding
> the empirical correction for dispersion effects?
> Alternatively, have anyone tried using dispersion correction terms (like
> DFT-D3/B-J damping variants) by downloading the parameter files and using
> in simulations by specifying the location in the input file?
>
> Any comment will be appreciated.
>
>
>
> Best Regards
> Rajiv K. Kar
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>
--
*Mgr. Pavlína Pokorná*
*PhD student*
Institute of Biophysics of the CAS, v. v. i.
Kralovopolska 135, 612 65 Brno
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Received on Mon Aug 12 2019 - 08:00:03 PDT
