[AMBER] DFTB3 in Amber is not there, but it may be in gromacs.

From: Markus Kaukonen <markus.kaukonen.iki.fi>
Date: Tue, 31 Jan 2017 18:06:54 +0200

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

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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Received on Tue Jan 31 2017 - 08:30:02 PST
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