> DFTB3 will be part of Amber17.
Thank's for the info,
However, I changed over to Charmm where DFTB3 is fully implemented (open
shell, periodic QM/MM or continuum solvent).
Terveisin, Markus
On 31 January 2017 at 20:59, Goetz, Andreas <agoetz.sdsc.edu> wrote:
> 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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Received on Tue Feb 07 2017 - 03:30:02 PST
