Dear Angels,
The implementation in Amber is limited to closed shell systems.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Oct 31, 2017, at 9:04 AM, Àngels González Lafont <angels.klingon.uab.cat> wrote:
>
> Dear all,
>
> Could somebody confirm to me whether the SCC-DFTB implementation in
> AMBER16 (sander) is prepared to run a QM(DFTB)/MM calculation for a
> protein with an iron (III) atom in the QM part at a sextuplet
> ground-state? I already downloaded the DFTB Fe parameters using the
> www.dftb.org link.
>
> Many thanks,
>
> Àngels González
>
>
>
>
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Received on Tue Oct 31 2017 - 14:30:02 PDT
