Dear Markus,
DFTB3 will be part of Amber17.
Best wishes,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Jan 31, 2017, at 8:06 AM, Markus Kaukonen <markus.kaukonen.iki.fi> wrote:
>
> Dear All,
> I tried to to use DFTB3 as QM in Amber, but it is not there.
> Others have also asked about DFTB3 in Amber in the past, with negative
> reply.
>
> It seems it is available in gromacs:
> Kubař, Tomáš, Kai Welke, and Gerrit Groenhof.
> "New QM/MM implementation of the DFTB3 method in the gromacs package."
> *Journal of computational chemistry* 36.26 (2015): 1978-1989.
>
> Terveisin, Markus
>
> --
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> --Markus.Kaukonen.iki.fi
> --office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
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Received on Tue Jan 31 2017 - 11:30:02 PST
